[(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate

C27H26O7 — CID 70847112

IUPAC[(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate
SMILESCOc1ccc([C@H]2c3cc(OC)cc(O)c3C(=O)c3cc(C)cc(OC)c3[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C27H26O7/c1-14-10-20-25(22(11-14)33-5)27(34-15(2)28)23(16-6-8-17(31-3)9-7-16)19-12-18(32-4)13-21(29)24(19)26(20)30/h6-13,23,27,29H,1-5H3/t23-,27+/m0/s1
InChIKeyWWJWIDDZMHPUNG-WNCULLNHSA-N
MW462.50 g/mol
LogP4.71
Rot. Bonds5

About [(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate

[(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate (PubChem CID 70847112) has the molecular formula C27H26O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is [(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate.

Molecular Properties

Compound Name[(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate
PubChem CID70847112
Molecular FormulaC27H26O7
Molecular Weight462.50 g/mol
Exact Mass462.17
IUPAC Name[(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate
SMILESCOc1ccc([C@H]2c3cc(OC)cc(O)c3C(=O)c3cc(C)cc(OC)c3[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C27H26O7/c1-14-10-20-25(22(11-14)33-5)27(34-15(2)28)23(16-6-8-17(31-3)9-7-16)19-12-18(32-4)13-21(29)24(19)26(20)30/h6-13,23,27,29H,1-5H3/t23-,27+/m0/s1
InChIKeyWWJWIDDZMHPUNG-WNCULLNHSA-N
XLogP4.71
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate?
The IUPAC name of [(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate (CID 70847112) is [(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate.
What is the SMILES notation for [(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate?
The canonical SMILES for [(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate is COc1ccc([C@H]2c3cc(OC)cc(O)c3C(=O)c3cc(C)cc(OC)c3[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate?
The InChIKey is WWJWIDDZMHPUNG-WNCULLNHSA-N. The full InChI is InChI=1S/C27H26O7/c1-14-10-20-25(22(11-14)33-5)27(34-15(2)28)23(16-6-8-17(31-3)9-7-16)19-12-18(32-4)13-21(29)24(19)26(20)30/h6-13,23,27,29H,1-5H3/t23-,27+/m0/s1.
What are the key properties of [(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate?
[(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate has a molecular weight of 462.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10S)-15-hydroxy-7,13-dimethoxy-10-(4-methoxyphenyl)-5-methyl-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate is sourced from PubChem (CID 70847112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).