[(2S,5S,6S,9S,10S)-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] 4-methylbenzoate

C37H41NO10 — CID 159401385

About [(2S,5S,6S,9S,10S)-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] 4-methylbenzoate

[(2S,5S,6S,9S,10S)-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] 4-methylbenzoate (PubChem CID 159401385) has the molecular formula C37H41NO10 and a molecular weight of 659.73 g/mol. Its IUPAC name is [(2S,5S,6S,9S,10S)-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] 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2S,5S,6S,9S,10S)-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] 4-methylbenzoate
• PubChem CID: 159401385
• Molecular Formula: C37H41NO10
• Molecular Weight: 659.73 g/mol
• Exact Mass: 659.27
• IUPAC Name: [(2S,5S,6S,9S,10S)-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] 4-methylbenzoate
• SMILES: CC(=O)OC[C@]1(C)C2C[C@H](OC(=O)c3ccc(C)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
• InChI: InChI=1S/C37H41NO10/c1-20-9-11-23(12-10-20)33(42)47-29-17-27-35(4,14-13-28(45-22(3)40)36(27,5)19-44-21(2)39)32-31(41)30-26(48-37(29,32)6)16-25(46-34(30)43)24-8-7-15-38-18-24/h7-12,15-16,18,27-29,31-32,41H,13-14,17,19H2,1-6H3/t27?,28-,29-,31?,32?,35-,36+,37+/m0/s1
• InChIKey: PXWLUSGRVNCIQG-WTOICXMZSA-N
• XLogP: 5.36
• TPSA: 151.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.73
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,9S,10S)-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] 4-methylbenzoate?

The IUPAC name of [(2S,5S,6S,9S,10S)-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] 4-methylbenzoate (CID 159401385) is [(2S,5S,6S,9S,10S)-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] 4-methylbenzoate.

What is the SMILES notation for [(2S,5S,6S,9S,10S)-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] 4-methylbenzoate?

The canonical SMILES for [(2S,5S,6S,9S,10S)-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] 4-methylbenzoate is CC(=O)OC[C@]1(C)C2C[C@H](OC(=O)c3ccc(C)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,5S,6S,9S,10S)-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] 4-methylbenzoate?

The InChIKey is PXWLUSGRVNCIQG-WTOICXMZSA-N. The full InChI is InChI=1S/C37H41NO10/c1-20-9-11-23(12-10-20)33(42)47-29-17-27-35(4,14-13-28(45-22(3)40)36(27,5)19-44-21(2)39)32-31(41)30-26(48-37(29,32)6)16-25(46-34(30)43)24-8-7-15-38-18-24/h7-12,15-16,18,27-29,31-32,41H,13-14,17,19H2,1-6H3/t27?,28-,29-,31?,32?,35-,36+,37+/m0/s1.

What are the key properties of [(2S,5S,6S,9S,10S)-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] 4-methylbenzoate?

[(2S,5S,6S,9S,10S)-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] 4-methylbenzoate has a molecular weight of 659.73 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S,6S,9S,10S)-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] 4-methylbenzoate is sourced from PubChem (CID 159401385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).