[(8S,9S,10S,11R)-8-benzoyl-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-11-yl] benzoate

C37H36O10 — CID 45270920

IUPAC[(8S,9S,10S,11R)-8-benzoyl-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-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)c1ccccc1
InChIInChI=1S/C37H36O10/c1-20-31(47-36(39)22-15-11-8-12-16-22)24-18-26-33(46-19-45-26)35(44-6)28(24)27-23(17-25(41-3)32(42-4)34(27)43-5)29(37(20,2)40)30(38)21-13-9-7-10-14-21/h7-18,20,29,31,40H,19H2,1-6H3/t20-,29+,31+,37-/m0/s1
InChIKeyOCDIGISLRCLKAH-JPVSHXBVSA-N
MW640.69 g/mol
LogP6.38
Rot. Bonds8

About [(8S,9S,10S,11R)-8-benzoyl-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-11-yl] benzoate

[(8S,9S,10S,11R)-8-benzoyl-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-11-yl] benzoate (PubChem CID 45270920) has the molecular formula C37H36O10 and a molecular weight of 640.69 g/mol. Its IUPAC name is [(8S,9S,10S,11R)-8-benzoyl-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-11-yl] benzoate.

Molecular Properties

Compound Name[(8S,9S,10S,11R)-8-benzoyl-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-11-yl] benzoate
PubChem CID45270920
Molecular FormulaC37H36O10
Molecular Weight640.69 g/mol
Exact Mass640.23
IUPAC Name[(8S,9S,10S,11R)-8-benzoyl-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-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)c1ccccc1
InChIInChI=1S/C37H36O10/c1-20-31(47-36(39)22-15-11-8-12-16-22)24-18-26-33(46-19-45-26)35(44-6)28(24)27-23(17-25(41-3)32(42-4)34(27)43-5)29(37(20,2)40)30(38)21-13-9-7-10-14-21/h7-18,20,29,31,40H,19H2,1-6H3/t20-,29+,31+,37-/m0/s1
InChIKeyOCDIGISLRCLKAH-JPVSHXBVSA-N
XLogP6.38
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.69
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(8S,9S,10S,11R)-8-benzoyl-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-11-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,11R)-8-benzoyl-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-11-yl] benzoate?
The IUPAC name of [(8S,9S,10S,11R)-8-benzoyl-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-11-yl] benzoate (CID 45270920) is [(8S,9S,10S,11R)-8-benzoyl-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-11-yl] benzoate.
What is the SMILES notation for [(8S,9S,10S,11R)-8-benzoyl-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-11-yl] benzoate?
The canonical SMILES for [(8S,9S,10S,11R)-8-benzoyl-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-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)c1ccccc1.
What is the InChIKey of [(8S,9S,10S,11R)-8-benzoyl-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-11-yl] benzoate?
The InChIKey is OCDIGISLRCLKAH-JPVSHXBVSA-N. The full InChI is InChI=1S/C37H36O10/c1-20-31(47-36(39)22-15-11-8-12-16-22)24-18-26-33(46-19-45-26)35(44-6)28(24)27-23(17-25(41-3)32(42-4)34(27)43-5)29(37(20,2)40)30(38)21-13-9-7-10-14-21/h7-18,20,29,31,40H,19H2,1-6H3/t20-,29+,31+,37-/m0/s1.
What are the key properties of [(8S,9S,10S,11R)-8-benzoyl-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-11-yl] benzoate?
[(8S,9S,10S,11R)-8-benzoyl-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-11-yl] benzoate has a molecular weight of 640.69 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,11R)-8-benzoyl-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-11-yl] benzoate is sourced from PubChem (CID 45270920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).