[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate

C39H50O6 — CID 53250270

IUPAC[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
SMILESCOCCCC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)c4ccccc4)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccccc3)[C@]12C
InChIInChI=1S/C39H50O6/c1-25(12-11-21-43-4)30-17-18-31-35-32(24-34(39(30,31)3)45-37(42)27-15-9-6-10-16-27)38(2)20-19-29(40)22-28(38)23-33(35)44-36(41)26-13-7-5-8-14-26/h5-10,13-16,25,28,30-35H,11-12,17-24H2,1-4H3/t25?,28-,30+,31-,32-,33+,34-,35-,38-,39+/m0/s1
InChIKeyFSHXHZLMEJGIKQ-KOXGKBIRSA-N
MW614.82 g/mol
LogP7.95
Rot. Bonds9

About [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate

[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate (PubChem CID 53250270) has the molecular formula C39H50O6 and a molecular weight of 614.82 g/mol. Its IUPAC name is [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate.

Molecular Properties

Compound Name[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
PubChem CID53250270
Molecular FormulaC39H50O6
Molecular Weight614.82 g/mol
Exact Mass614.36
IUPAC Name[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
SMILESCOCCCC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)c4ccccc4)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccccc3)[C@]12C
InChIInChI=1S/C39H50O6/c1-25(12-11-21-43-4)30-17-18-31-35-32(24-34(39(30,31)3)45-37(42)27-15-9-6-10-16-27)38(2)20-19-29(40)22-28(38)23-33(35)44-36(41)26-13-7-5-8-14-26/h5-10,13-16,25,28,30-35H,11-12,17-24H2,1-4H3/t25?,28-,30+,31-,32-,33+,34-,35-,38-,39+/m0/s1
InChIKeyFSHXHZLMEJGIKQ-KOXGKBIRSA-N
XLogP7.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The IUPAC name of [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate (CID 53250270) is [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate.
What is the SMILES notation for [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The canonical SMILES for [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate is COCCCC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)c4ccccc4)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccccc3)[C@]12C.
What is the InChIKey of [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The InChIKey is FSHXHZLMEJGIKQ-KOXGKBIRSA-N. The full InChI is InChI=1S/C39H50O6/c1-25(12-11-21-43-4)30-17-18-31-35-32(24-34(39(30,31)3)45-37(42)27-15-9-6-10-16-27)38(2)20-19-29(40)22-28(38)23-33(35)44-36(41)26-13-7-5-8-14-26/h5-10,13-16,25,28,30-35H,11-12,17-24H2,1-4H3/t25?,28-,30+,31-,32-,33+,34-,35-,38-,39+/m0/s1.
What are the key properties of [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate has a molecular weight of 614.82 g/mol, XLogP of 7.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate is sourced from PubChem (CID 53250270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).