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

C22H32N2O — CID 161161685

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

(3S,10R,13S,17S)-10,13-dimethyl-17-(3H-pyrazol-5-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 161161685) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is (3S,10R,13S,17S)-10,13-dimethyl-17-(3H-pyrazol-5-yl)-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,17S)-10,13-dimethyl-17-(3H-pyrazol-5-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 161161685
• Molecular Formula: C22H32N2O
• Molecular Weight: 340.51 g/mol
• Exact Mass: 340.25
• IUPAC Name: (3S,10R,13S,17S)-10,13-dimethyl-17-(3H-pyrazol-5-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2C1=CCN=N1
• InChI: InChI=1S/C22H32N2O/c1-21-10-7-15(25)13-14(21)3-4-16-17-5-6-19(20-9-12-23-24-20)22(17,2)11-8-18(16)21/h3,9,15-19,25H,4-8,10-13H2,1-2H3/t15-,16?,17?,18?,19+,21-,22-/m0/s1
• InChIKey: UPZSMUZXAAFYAT-BLPBMADSSA-N
• XLogP: 5.28
• TPSA: 44.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	340.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
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,10R,13S,17S)-10,13-dimethyl-17-(3H-pyrazol-5-yl)-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,17S)-10,13-dimethyl-17-(3H-pyrazol-5-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 161161685) is (3S,10R,13S,17S)-10,13-dimethyl-17-(3H-pyrazol-5-yl)-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,17S)-10,13-dimethyl-17-(3H-pyrazol-5-yl)-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,17S)-10,13-dimethyl-17-(3H-pyrazol-5-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2C1=CCN=N1.

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

The InChIKey is UPZSMUZXAAFYAT-BLPBMADSSA-N. The full InChI is InChI=1S/C22H32N2O/c1-21-10-7-15(25)13-14(21)3-4-16-17-5-6-19(20-9-12-23-24-20)22(17,2)11-8-18(16)21/h3,9,15-19,25H,4-8,10-13H2,1-2H3/t15-,16?,17?,18?,19+,21-,22-/m0/s1.

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

(3S,10R,13S,17S)-10,13-dimethyl-17-(3H-pyrazol-5-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 340.51 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13S,17S)-10,13-dimethyl-17-(3H-pyrazol-5-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 161161685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).