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

C26H44O3 — CID 155624128

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

5-[(3R,5R,7S,8R,9S,10S,13R,14S)-7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one (PubChem CID 155624128) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 5-[(3R,5R,7S,8R,9S,10S,13R,14S)-7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one.

Molecular Properties

• Compound Name: 5-[(3R,5R,7S,8R,9S,10S,13R,14S)-7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
• PubChem CID: 155624128
• Molecular Formula: C26H44O3
• Molecular Weight: 404.64 g/mol
• Exact Mass: 404.33
• IUPAC Name: 5-[(3R,5R,7S,8R,9S,10S,13R,14S)-7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
• SMILES: CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(C(C)CCC(C)=O)CC[C@@H]12
• InChI: InChI=1S/C26H44O3/c1-16(6-7-17(2)27)20-8-9-21-24-22(11-13-26(20,21)4)25(3)12-10-19(29-5)14-18(25)15-23(24)28/h16,18-24,28H,6-15H2,1-5H3/t16?,18-,19+,20?,21-,22-,23-,24-,25-,26+/m0/s1
• InChIKey: KDWYTLIUHGEXAN-SVTPLZMWSA-N
• XLogP: 5.64
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-[(3R,5R,7S,8R,9S,10S,13R,14S)-7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one (CID 155624128) is 5-[(3R,5R,7S,8R,9S,10S,13R,14S)-7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one.

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

The canonical SMILES for 5-[(3R,5R,7S,8R,9S,10S,13R,14S)-7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one is CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(C(C)CCC(C)=O)CC[C@@H]12.

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

The InChIKey is KDWYTLIUHGEXAN-SVTPLZMWSA-N. The full InChI is InChI=1S/C26H44O3/c1-16(6-7-17(2)27)20-8-9-21-24-22(11-13-26(20,21)4)25(3)12-10-19(29-5)14-18(25)15-23(24)28/h16,18-24,28H,6-15H2,1-5H3/t16?,18-,19+,20?,21-,22-,23-,24-,25-,26+/m0/s1.

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

5-[(3R,5R,7S,8R,9S,10S,13R,14S)-7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one has a molecular weight of 404.64 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,5R,7S,8R,9S,10S,13R,14S)-7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one is sourced from PubChem (CID 155624128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).