[5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate

C32H39NO9 — CID 85090736

IUPAC[5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate
SMILESCCC(=O)OC1CC2C(C)(COC(C)=O)C(OC(C)=O)CCC2(C)C2Cc3c(cc(-c4cccnc4)oc3=O)OC12C
InChIInChI=1S/C32H39NO9/c1-7-28(36)41-27-15-24-30(4,11-10-26(39-19(3)35)31(24,5)17-38-18(2)34)25-13-21-23(42-32(25,27)6)14-22(40-29(21)37)20-9-8-12-33-16-20/h8-9,12,14,16,24-27H,7,10-11,13,15,17H2,1-6H3
InChIKeyITDVTMCRPJUGMC-UHFFFAOYSA-N
MW581.66 g/mol
LogP4.65
Rot. Bonds6

About [5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate

[5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate (PubChem CID 85090736) has the molecular formula C32H39NO9 and a molecular weight of 581.66 g/mol. Its IUPAC name is [5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate.

Molecular Properties

Compound Name[5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate
PubChem CID85090736
Molecular FormulaC32H39NO9
Molecular Weight581.66 g/mol
Exact Mass581.26
IUPAC Name[5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate
SMILESCCC(=O)OC1CC2C(C)(COC(C)=O)C(OC(C)=O)CCC2(C)C2Cc3c(cc(-c4cccnc4)oc3=O)OC12C
InChIInChI=1S/C32H39NO9/c1-7-28(36)41-27-15-24-30(4,11-10-26(39-19(3)35)31(24,5)17-38-18(2)34)25-13-21-23(42-32(25,27)6)14-22(40-29(21)37)20-9-8-12-33-16-20/h8-9,12,14,16,24-27H,7,10-11,13,15,17H2,1-6H3
InChIKeyITDVTMCRPJUGMC-UHFFFAOYSA-N
XLogP4.65
TPSA131.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.66
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate?
The IUPAC name of [5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate (CID 85090736) is [5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate.
What is the SMILES notation for [5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate?
The canonical SMILES for [5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate is CCC(=O)OC1CC2C(C)(COC(C)=O)C(OC(C)=O)CCC2(C)C2Cc3c(cc(-c4cccnc4)oc3=O)OC12C.
What is the InChIKey of [5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate?
The InChIKey is ITDVTMCRPJUGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO9/c1-7-28(36)41-27-15-24-30(4,11-10-26(39-19(3)35)31(24,5)17-38-18(2)34)25-13-21-23(42-32(25,27)6)14-22(40-29(21)37)20-9-8-12-33-16-20/h8-9,12,14,16,24-27H,7,10-11,13,15,17H2,1-6H3.
What are the key properties of [5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate?
[5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate has a molecular weight of 581.66 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-6-(acetyloxymethyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] propanoate is sourced from PubChem (CID 85090736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).