[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate

C34H41NO10 — CID 10100461

IUPAC[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)O[C@H]1C[C@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C
InChIInChI=1S/C34H41NO10/c1-7-8-11-27(38)44-26-16-24-32(4,13-12-25(42-20(3)37)33(24,5)18-41-19(2)36)30-29(39)28-23(45-34(26,30)6)15-22(43-31(28)40)21-10-9-14-35-17-21/h8-11,14-15,17,24-26,29-30,39H,7,12-13,16,18H2,1-6H3/b11-8+/t24-,25+,26+,29+,30-,32+,33+,34-/m1/s1
InChIKeyVJYCVHSCIXQQLA-JRQPZPHDSA-N
MW623.70 g/mol
LogP4.70
Rot. Bonds7

About [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate

[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate (PubChem CID 10100461) has the molecular formula C34H41NO10 and a molecular weight of 623.70 g/mol. Its IUPAC name is [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate.

Molecular Properties

Compound Name[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate
PubChem CID10100461
Molecular FormulaC34H41NO10
Molecular Weight623.70 g/mol
Exact Mass623.27
IUPAC Name[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)O[C@H]1C[C@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C
InChIInChI=1S/C34H41NO10/c1-7-8-11-27(38)44-26-16-24-32(4,13-12-25(42-20(3)37)33(24,5)18-41-19(2)36)30-29(39)28-23(45-34(26,30)6)15-22(43-31(28)40)21-10-9-14-35-17-21/h8-11,14-15,17,24-26,29-30,39H,7,12-13,16,18H2,1-6H3/b11-8+/t24-,25+,26+,29+,30-,32+,33+,34-/m1/s1
InChIKeyVJYCVHSCIXQQLA-JRQPZPHDSA-N
XLogP4.70
TPSA151.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate?
The IUPAC name of [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate (CID 10100461) is [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate.
What is the SMILES notation for [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate?
The canonical SMILES for [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate is CC/C=C/C(=O)O[C@H]1C[C@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C.
What is the InChIKey of [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate?
The InChIKey is VJYCVHSCIXQQLA-JRQPZPHDSA-N. The full InChI is InChI=1S/C34H41NO10/c1-7-8-11-27(38)44-26-16-24-32(4,13-12-25(42-20(3)37)33(24,5)18-41-19(2)36)30-29(39)28-23(45-34(26,30)6)15-22(43-31(28)40)21-10-9-14-35-17-21/h8-11,14-15,17,24-26,29-30,39H,7,12-13,16,18H2,1-6H3/b11-8+/t24-,25+,26+,29+,30-,32+,33+,34-/m1/s1.
What are the key properties of [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate?
[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate has a molecular weight of 623.70 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-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] (E)-pent-2-enoate is sourced from PubChem (CID 10100461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).