[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

C38H50O5 — CID 100674296

About [(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 100674296) has the molecular formula C38H50O5 and a molecular weight of 586.81 g/mol. Its IUPAC name is [(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 100674296
• Molecular Formula: C38H50O5
• Molecular Weight: 586.81 g/mol
• Exact Mass: 586.37
• IUPAC Name: [(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3C[C@H](Oc3ccccc3)[C@]12C
• InChI: InChI=1S/C38H50O5/c1-25(15-20-35(39)41-4)31-18-19-32-30-17-16-27-23-29(43-36(40)26-11-7-5-8-12-26)21-22-37(27,2)33(30)24-34(38(31,32)3)42-28-13-9-6-10-14-28/h5-14,25,27,29-34H,15-24H2,1-4H3/t25-,27+,29-,30+,31-,32+,33+,34+,37+,38-/m1/s1
• InChIKey: ZRDRLJMHLVBHLT-HJJSXMCISA-N
• XLogP: 8.52
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.81
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of [(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 100674296) is [(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

What is the SMILES notation for [(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The canonical SMILES for [(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3C[C@H](Oc3ccccc3)[C@]12C.

What is the InChIKey of [(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The InChIKey is ZRDRLJMHLVBHLT-HJJSXMCISA-N. The full InChI is InChI=1S/C38H50O5/c1-25(15-20-35(39)41-4)31-18-19-32-30-17-16-27-23-29(43-36(40)26-11-7-5-8-12-26)21-22-37(27,2)33(30)24-34(38(31,32)3)42-28-13-9-6-10-14-28/h5-14,25,27,29-34H,15-24H2,1-4H3/t25-,27+,29-,30+,31-,32+,33+,34+,37+,38-/m1/s1.

What are the key properties of [(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 586.81 g/mol, XLogP of 8.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 100674296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).