(3S,8S,9S,10R,13S,14S,17S)-17-[2-hydroxy-4-(1H-pyrazol-5-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H40N2O2 — CID 155130841

About (3S,8S,9S,10R,13S,14S,17S)-17-[2-hydroxy-4-(1H-pyrazol-5-yl)butan-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,8S,9S,10R,13S,14S,17S)-17-[2-hydroxy-4-(1H-pyrazol-5-yl)butan-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 155130841) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-17-[2-hydroxy-4-(1H-pyrazol-5-yl)butan-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,8S,9S,10R,13S,14S,17S)-17-[2-hydroxy-4-(1H-pyrazol-5-yl)butan-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: 155130841
• Molecular Formula: C26H40N2O2
• Molecular Weight: 412.62 g/mol
• Exact Mass: 412.31
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17S)-17-[2-hydroxy-4-(1H-pyrazol-5-yl)butan-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(O)(CCc1ccn[nH]1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H40N2O2/c1-24-12-9-19(29)16-17(24)4-5-20-21-6-7-23(25(21,2)13-10-22(20)24)26(3,30)14-8-18-11-15-27-28-18/h4,11,15,19-23,29-30H,5-10,12-14,16H2,1-3H3,(H,27,28)/t19-,20-,21-,22-,23-,24-,25-,26?/m0/s1
• InChIKey: QPBVYMFIGUOGRV-BYBKDHMRSA-N
• XLogP: 5.03
• TPSA: 69.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[2-hydroxy-4-(1H-pyrazol-5-yl)butan-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,8S,9S,10R,13S,14S,17S)-17-[2-hydroxy-4-(1H-pyrazol-5-yl)butan-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 155130841) is (3S,8S,9S,10R,13S,14S,17S)-17-[2-hydroxy-4-(1H-pyrazol-5-yl)butan-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,8S,9S,10R,13S,14S,17S)-17-[2-hydroxy-4-(1H-pyrazol-5-yl)butan-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,8S,9S,10R,13S,14S,17S)-17-[2-hydroxy-4-(1H-pyrazol-5-yl)butan-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(O)(CCc1ccn[nH]1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-17-[2-hydroxy-4-(1H-pyrazol-5-yl)butan-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 QPBVYMFIGUOGRV-BYBKDHMRSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-24-12-9-19(29)16-17(24)4-5-20-21-6-7-23(25(21,2)13-10-22(20)24)26(3,30)14-8-18-11-15-27-28-18/h4,11,15,19-23,29-30H,5-10,12-14,16H2,1-3H3,(H,27,28)/t19-,20-,21-,22-,23-,24-,25-,26?/m0/s1.

What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-17-[2-hydroxy-4-(1H-pyrazol-5-yl)butan-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,8S,9S,10R,13S,14S,17S)-17-[2-hydroxy-4-(1H-pyrazol-5-yl)butan-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 412.62 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14S,17S)-17-[2-hydroxy-4-(1H-pyrazol-5-yl)butan-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 155130841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).