17-Ethyl-1,14,20-trihydroxy-12-[2'-(4"-hydroxy-3"-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetraone

An ester, C43H69NO13, 808.019 g/mol.

verified recordOrganic — ester

Identifiers

Molecular formula: C₄₃H₆₉NO₁₃
Molecular weight: 808.019 g/mol
Exact mass: 807.476891 g/mol
IUPAC name: 17-ethyl-1,14,20-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
SMILES: CCC1C=C(C)C(O)C(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
InChI: InChI=1S/C43H69NO13/c1-10-29-18-23(2)37(48)24(3)19-35(54-8)39-36(55-9)20-26(5)43(52,57-39)40(49)41(50)44-16-12-11-13-30(44)42(51)56-38(27(6)32(46)22-33(29)47)25(4)17-28-14-15-31(45)34(21-28)53-7/h17-18,24,26-32,34-39,45-46,48,52H,10-16,19-22H2,1-9H3
InChIKey: NOQNPBXNHMZMTC-UHFFFAOYSA-N

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Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight: 808 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 807.47689126 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 1.4calculated · reference compound database; Estimated oil/water partition, computed by reference compound database.
Polar surface area: 199 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 1470calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 4calculated · reference compound database
H-bond acceptors: 13calculated · reference compound database
logP: 3.4437calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 198.59 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 4calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 13calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 6calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 209.4592 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.814calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.1732calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon43 atoms · 63.9% by mass
O Oxygen13 atoms · 25.7% by mass
H Hydrogen69 atoms · 8.6% by mass
N Nitrogen1 atom · 1.7% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 57
Total atoms, hydrogen included: 126
Rings: 4
Aromatic rings: 0
Stereocentres: 15
Formal charge: 0

Functional groups

Ester
A carbonyl bonded to an oxygen that links to another carbon.
Amide
A carbonyl bonded directly to nitrogen.
Ketone
A carbonyl bonded to two carbons.
Alcohol
An –OH group on a saturated carbon.
Ether
An oxygen bridging two carbons.
Alkene
A carbon–carbon double bond.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves 17-Ethyl-1,14,20-trihydroxy-12-[2'-(4"-hydroxy-3"-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetraone yet.

Other names for it

The systematic name on this record is 17-ethyl-1,14,20-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

The sources also call it SCHEMBL30385188, NOQNPBXNHMZMTC-UHFFFAOYSA-N.

Structurally related

Nothing structurally close to 17-Ethyl-1,14,20-trihydroxy-12-[2'-(4"-hydroxy-3"-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetraone has a page here yet.

Where these values came from

reference compound database3850
compound record
chemistry engine
structure perception

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.

Where to next

More molecules under 0–9

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C43H69NO13 in a calculation, with every element's contribution shown.

Molarity calculator

Grams of 17-Ethyl-1,14,20-trihydroxy-12-[2'-(4"-hydroxy-3"-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetraone for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.