[(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-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

C39H58O5 — CID 11814075

About [(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-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

[(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-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 11814075) has the molecular formula C39H58O5 and a molecular weight of 606.89 g/mol. Its IUPAC name is [(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-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: [(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-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: 11814075
• Molecular Formula: C39H58O5
• Molecular Weight: 606.89 g/mol
• Exact Mass: 606.43
• IUPAC Name: [(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-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
• SMILES: CC(C)[C@@H](CC[C@@H](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]3CC[C@]12C)OC(=O)C(C)(C)C
• InChI: InChI=1S/C39H58O5/c1-24(2)32(44-36(42)37(4,5)6)17-14-25(3)29-15-16-30-34-31(19-21-39(29,30)8)38(7)20-18-28(40)22-27(38)23-33(34)43-35(41)26-12-10-9-11-13-26/h9-13,24-25,27,29-34H,14-23H2,1-8H3/t25-,27-,29-,30+,31+,32-,33-,34+,38+,39-/m1/s1
• InChIKey: FRUCJKNTNCLKAN-LGANTDKDSA-N
• XLogP: 9.08
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.89
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-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 [(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-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 11814075) is [(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-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 [(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-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 [(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-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 CC(C)[C@@H](CC[C@@H](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]3CC[C@]12C)OC(=O)C(C)(C)C.

What is the InChIKey of [(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-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 FRUCJKNTNCLKAN-LGANTDKDSA-N. The full InChI is InChI=1S/C39H58O5/c1-24(2)32(44-36(42)37(4,5)6)17-14-25(3)29-15-16-30-34-31(19-21-39(29,30)8)38(7)20-18-28(40)22-27(38)23-33(34)43-35(41)26-12-10-9-11-13-26/h9-13,24-25,27,29-34H,14-23H2,1-8H3/t25-,27-,29-,30+,31+,32-,33-,34+,38+,39-/m1/s1.

What are the key properties of [(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-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?

[(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-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 606.89 g/mol, XLogP of 9.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-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 11814075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).