[(1R,2S,5S,6R,7R,9S,10S)-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 10507479

IUPAC[(1R,2S,5S,6R,7R,9S,10S)-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)O[C@H]1C[C@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2Cc3c(cc(-c4cccnc4)oc3=O)O[C@]12C
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/t24-,25-,26+,27+,30+,31+,32+/m1/s1
InChIKeyITDVTMCRPJUGMC-YZTWSDSCSA-N
MW581.66 g/mol
LogP4.65
Rot. Bonds6

About [(1R,2S,5S,6R,7R,9S,10S)-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

[(1R,2S,5S,6R,7R,9S,10S)-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 10507479) has the molecular formula C32H39NO9 and a molecular weight of 581.66 g/mol. Its IUPAC name is [(1R,2S,5S,6R,7R,9S,10S)-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[(1R,2S,5S,6R,7R,9S,10S)-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 CID10507479
Molecular FormulaC32H39NO9
Molecular Weight581.66 g/mol
Exact Mass581.26
IUPAC Name[(1R,2S,5S,6R,7R,9S,10S)-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)O[C@H]1C[C@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2Cc3c(cc(-c4cccnc4)oc3=O)O[C@]12C
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/t24-,25-,26+,27+,30+,31+,32+/m1/s1
InChIKeyITDVTMCRPJUGMC-YZTWSDSCSA-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 [(1R,2S,5S,6R,7R,9S,10S)-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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6R,7R,9S,10S)-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 [(1R,2S,5S,6R,7R,9S,10S)-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 10507479) is [(1R,2S,5S,6R,7R,9S,10S)-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 [(1R,2S,5S,6R,7R,9S,10S)-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 [(1R,2S,5S,6R,7R,9S,10S)-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)O[C@H]1C[C@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2Cc3c(cc(-c4cccnc4)oc3=O)O[C@]12C.
What is the InChIKey of [(1R,2S,5S,6R,7R,9S,10S)-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-YZTWSDSCSA-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/t24-,25-,26+,27+,30+,31+,32+/m1/s1.
What are the key properties of [(1R,2S,5S,6R,7R,9S,10S)-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?
[(1R,2S,5S,6R,7R,9S,10S)-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 [(1R,2S,5S,6R,7R,9S,10S)-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 10507479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).