[(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate

C32H34O11 — CID 10077212

About [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate

[(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate (PubChem CID 10077212) has the molecular formula C32H34O11 and a molecular weight of 594.61 g/mol. Its IUPAC name is [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate.

Molecular Properties

• Compound Name: [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate
• PubChem CID: 10077212
• Molecular Formula: C32H34O11
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.21
• IUPAC Name: [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate
• SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1
• InChI: InChI=1S/C32H34O11/c1-16-25(42-17(2)33)19-13-22-27(41-15-40-22)29(39-7)23(19)24-20(14-21(36-4)26(37-5)28(24)38-6)30(32(16,3)35)43-31(34)18-11-9-8-10-12-18/h8-14,16,25,30,35H,15H2,1-7H3/t16-,25+,30-,32-/m0/s1
• InChIKey: CNTQTBYFFAKKFL-MLDYHGJLSA-N
• XLogP: 5.02
• TPSA: 128.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate?

The IUPAC name of [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate (CID 10077212) is [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate.

What is the SMILES notation for [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate?

The canonical SMILES for [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate is COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1.

What is the InChIKey of [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate?

The InChIKey is CNTQTBYFFAKKFL-MLDYHGJLSA-N. The full InChI is InChI=1S/C32H34O11/c1-16-25(42-17(2)33)19-13-22-27(41-15-40-22)29(39-7)23(19)24-20(14-21(36-4)26(37-5)28(24)38-6)30(32(16,3)35)43-31(34)18-11-9-8-10-12-18/h8-14,16,25,30,35H,15H2,1-7H3/t16-,25+,30-,32-/m0/s1.

What are the key properties of [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate?

[(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate has a molecular weight of 594.61 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,10S,11R)-11-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate is sourced from PubChem (CID 10077212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).