(5S,10S,13R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one

C25H42O2 — CID 144728554

About (5S,10S,13R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one

(5S,10S,13R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 144728554) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is (5S,10S,13R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (5S,10S,13R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 144728554
• Molecular Formula: C25H42O2
• Molecular Weight: 374.61 g/mol
• Exact Mass: 374.32
• IUPAC Name: (5S,10S,13R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@H](CCC(C)(C)O)C1CCC2C3CC[C@H]4CC(=O)CC[C@@H]4C3CC[C@@]21C
• InChI: InChI=1S/C25H42O2/c1-16(11-13-24(2,3)27)22-9-10-23-21-7-5-17-15-18(26)6-8-19(17)20(21)12-14-25(22,23)4/h16-17,19-23,27H,5-15H2,1-4H3/t16-,17+,19+,20?,21?,22?,23?,25-/m1/s1
• InChIKey: ZHBXIDVODIVTOQ-MWLOBVROSA-N
• XLogP: 6.01
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.61
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (5S,10S,13R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 144728554) is (5S,10S,13R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (5S,10S,13R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@H](CCC(C)(C)O)C1CCC2C3CC[C@H]4CC(=O)CC[C@@H]4C3CC[C@@]21C.

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

The InChIKey is ZHBXIDVODIVTOQ-MWLOBVROSA-N. The full InChI is InChI=1S/C25H42O2/c1-16(11-13-24(2,3)27)22-9-10-23-21-7-5-17-15-18(26)6-8-19(17)20(21)12-14-25(22,23)4/h16-17,19-23,27H,5-15H2,1-4H3/t16-,17+,19+,20?,21?,22?,23?,25-/m1/s1.

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

(5S,10S,13R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 374.61 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10S,13R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 144728554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).