(3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

C25H38N4O2 — CID 90049353

About (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

(3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 90049353) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 90049353
• Molecular Formula: C25H38N4O2
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.30
• IUPAC Name: (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
• SMILES: CCCCn1cc([C@]2(O)CCC3C4CCC5=C/C(=N\O)CC[C@]5(C)C4CC[C@@]32C)nn1
• InChI: InChI=1S/C25H38N4O2/c1-4-5-14-29-16-22(26-28-29)25(30)13-10-21-19-7-6-17-15-18(27-31)8-11-23(17,2)20(19)9-12-24(21,25)3/h15-16,19-21,30-31H,4-14H2,1-3H3/b27-18-/t19?,20?,21?,23-,24-,25+/m0/s1
• InChIKey: XWHFQSANZAIUOG-PNGREOMESA-N
• XLogP: 5.06
• TPSA: 83.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 90049353) is (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol is CCCCn1cc([C@]2(O)CCC3C4CCC5=C/C(=N\O)CC[C@]5(C)C4CC[C@@]32C)nn1.

What is the InChIKey of (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is XWHFQSANZAIUOG-PNGREOMESA-N. The full InChI is InChI=1S/C25H38N4O2/c1-4-5-14-29-16-22(26-28-29)25(30)13-10-21-19-7-6-17-15-18(27-31)8-11-23(17,2)20(19)9-12-24(21,25)3/h15-16,19-21,30-31H,4-14H2,1-3H3/b27-18-/t19?,20?,21?,23-,24-,25+/m0/s1.

What are the key properties of (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?

(3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 426.61 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 90049353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).