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

C39H38O10 — CID 45273540

IUPAC[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@H](C)[C@](C)(O)[C@H]2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C39H38O10/c1-22-33(49-38(41)24-15-11-8-12-16-24)26-20-29-35(48-21-47-29)37(46-6)31(26)30-25(19-28(43-3)34(44-4)36(30)45-5)32(39(22,2)42)27(40)18-17-23-13-9-7-10-14-23/h7-20,22,32-33,42H,21H2,1-6H3/b18-17+/t22-,32+,33+,39-/m0/s1
InChIKeyZMHHYYIXOWWUKL-VGRRBQHDSA-N
MW666.72 g/mol
LogP6.78
Rot. Bonds9

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

[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate (PubChem CID 45273540) has the molecular formula C39H38O10 and a molecular weight of 666.72 g/mol. Its IUPAC name is [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate.

Molecular Properties

Compound Name[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
PubChem CID45273540
Molecular FormulaC39H38O10
Molecular Weight666.72 g/mol
Exact Mass666.25
IUPAC Name[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@H](C)[C@](C)(O)[C@H]2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C39H38O10/c1-22-33(49-38(41)24-15-11-8-12-16-24)26-20-29-35(48-21-47-29)37(46-6)31(26)30-25(19-28(43-3)34(44-4)36(30)45-5)32(39(22,2)42)27(40)18-17-23-13-9-7-10-14-23/h7-20,22,32-33,42H,21H2,1-6H3/b18-17+/t22-,32+,33+,39-/m0/s1
InChIKeyZMHHYYIXOWWUKL-VGRRBQHDSA-N
XLogP6.78
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate?
The IUPAC name of [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate (CID 45273540) is [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate.
What is the SMILES notation for [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate?
The canonical SMILES for [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate is COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@H](C)[C@](C)(O)[C@H]2C(=O)/C=C/c1ccccc1.
What is the InChIKey of [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate?
The InChIKey is ZMHHYYIXOWWUKL-VGRRBQHDSA-N. The full InChI is InChI=1S/C39H38O10/c1-22-33(49-38(41)24-15-11-8-12-16-24)26-20-29-35(48-21-47-29)37(46-6)31(26)30-25(19-28(43-3)34(44-4)36(30)45-5)32(39(22,2)42)27(40)18-17-23-13-9-7-10-14-23/h7-20,22,32-33,42H,21H2,1-6H3/b18-17+/t22-,32+,33+,39-/m0/s1.
What are the key properties of [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate?
[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate has a molecular weight of 666.72 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate is sourced from PubChem (CID 45273540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).