[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxy-5-oxopentan-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

C39H48O7 — CID 53250268

IUPAC[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxy-5-oxopentan-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
SMILESCOC(=O)CCC(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/C39H48O7/c1-24(15-18-34(41)44-4)29-16-17-30-35-31(23-33(39(29,30)3)46-37(43)26-13-9-6-10-14-26)38(2)20-19-28(40)21-27(38)22-32(35)45-36(42)25-11-7-5-8-12-25/h5-14,24,27,29-33,35H,15-23H2,1-4H3/t24?,27-,29+,30-,31-,32+,33-,35-,38-,39+/m0/s1
InChIKeyPBFPOGTVDCJJQR-JVKQPKAXSA-N
MW628.81 g/mol
LogP7.47
Rot. Bonds8

About [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxy-5-oxopentan-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-methoxy-5-oxopentan-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 53250268) has the molecular formula C39H48O7 and a molecular weight of 628.81 g/mol. Its IUPAC name is [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxy-5-oxopentan-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-methoxy-5-oxopentan-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 CID53250268
Molecular FormulaC39H48O7
Molecular Weight628.81 g/mol
Exact Mass628.34
IUPAC Name[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxy-5-oxopentan-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
SMILESCOC(=O)CCC(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/C39H48O7/c1-24(15-18-34(41)44-4)29-16-17-30-35-31(23-33(39(29,30)3)46-37(43)26-13-9-6-10-14-26)38(2)20-19-28(40)21-27(38)22-32(35)45-36(42)25-11-7-5-8-12-25/h5-14,24,27,29-33,35H,15-23H2,1-4H3/t24?,27-,29+,30-,31-,32+,33-,35-,38-,39+/m0/s1
InChIKeyPBFPOGTVDCJJQR-JVKQPKAXSA-N
XLogP7.47
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxy-5-oxopentan-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-methoxy-5-oxopentan-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-methoxy-5-oxopentan-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 53250268) is [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxy-5-oxopentan-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-methoxy-5-oxopentan-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-methoxy-5-oxopentan-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 COC(=O)CCC(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-methoxy-5-oxopentan-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 PBFPOGTVDCJJQR-JVKQPKAXSA-N. The full InChI is InChI=1S/C39H48O7/c1-24(15-18-34(41)44-4)29-16-17-30-35-31(23-33(39(29,30)3)46-37(43)26-13-9-6-10-14-26)38(2)20-19-28(40)21-27(38)22-32(35)45-36(42)25-11-7-5-8-12-25/h5-14,24,27,29-33,35H,15-23H2,1-4H3/t24?,27-,29+,30-,31-,32+,33-,35-,38-,39+/m0/s1.
What are the key properties of [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-benzoyloxy-17-(5-methoxy-5-oxopentan-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-methoxy-5-oxopentan-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 628.81 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-methoxy-5-oxopentan-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 53250268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).