(3S,10R,13S,17R)-17-(3-hydroxy-3-methylbutan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C24H40O2 — CID 71509382

About (3S,10R,13S,17R)-17-(3-hydroxy-3-methylbutan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,10R,13S,17R)-17-(3-hydroxy-3-methylbutan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 71509382) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is (3S,10R,13S,17R)-17-(3-hydroxy-3-methylbutan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10R,13S,17R)-17-(3-hydroxy-3-methylbutan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 71509382
• Molecular Formula: C24H40O2
• Molecular Weight: 360.58 g/mol
• Exact Mass: 360.30
• IUPAC Name: (3S,10R,13S,17R)-17-(3-hydroxy-3-methylbutan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC([C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)(C)O
• InChI: InChI=1S/C24H40O2/c1-15(22(2,3)26)19-8-9-20-18-7-6-16-14-17(25)10-12-23(16,4)21(18)11-13-24(19,20)5/h6,15,17-21,25-26H,7-14H2,1-5H3/t15?,17-,18?,19+,20?,21?,23-,24+/m0/s1
• InChIKey: DXUUMGIBJHDCHX-YZVLTLOFSA-N
• XLogP: 5.33
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,10R,13S,17R)-17-(3-hydroxy-3-methylbutan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 71509382) is (3S,10R,13S,17R)-17-(3-hydroxy-3-methylbutan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,10R,13S,17R)-17-(3-hydroxy-3-methylbutan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC([C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)(C)O.

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

The InChIKey is DXUUMGIBJHDCHX-YZVLTLOFSA-N. The full InChI is InChI=1S/C24H40O2/c1-15(22(2,3)26)19-8-9-20-18-7-6-16-14-17(25)10-12-23(16,4)21(18)11-13-24(19,20)5/h6,15,17-21,25-26H,7-14H2,1-5H3/t15?,17-,18?,19+,20?,21?,23-,24+/m0/s1.

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

(3S,10R,13S,17R)-17-(3-hydroxy-3-methylbutan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 360.58 g/mol, XLogP of 5.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13S,17R)-17-(3-hydroxy-3-methylbutan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 71509382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).