(3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H45NO3 — CID 155377124

About (3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 155377124) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is (3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 155377124
• Molecular Formula: C27H45NO3
• Molecular Weight: 431.66 g/mol
• Exact Mass: 431.34
• IUPAC Name: (3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3)[C@@H](O)C/C=N/O
• InChI: InChI=1S/C27H45NO3/c1-17(21(29)12-16-28-31)18-9-14-27(6)20-7-8-22-24(2,3)23(30)11-13-25(22,4)19(20)10-15-26(18,27)5/h16-18,21-23,29-31H,7-15H2,1-6H3/b28-16+/t17-,18+,21-,22?,23-,25+,26+,27-/m0/s1
• InChIKey: FBSCVKJLVIZMTN-JRWUADKWSA-N
• XLogP: 5.94
• TPSA: 73.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.66
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 155377124) is (3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3)[C@@H](O)C/C=N/O.

What is the InChIKey of (3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is FBSCVKJLVIZMTN-JRWUADKWSA-N. The full InChI is InChI=1S/C27H45NO3/c1-17(21(29)12-16-28-31)18-9-14-27(6)20-7-8-22-24(2,3)23(30)11-13-25(22,4)19(20)10-15-26(18,27)5/h16-18,21-23,29-31H,7-15H2,1-6H3/b28-16+/t17-,18+,21-,22?,23-,25+,26+,27-/m0/s1.

What are the key properties of (3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 431.66 g/mol, XLogP of 5.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 155377124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).