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

C24H33F3N2O — CID 99572377

IUPAC(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCn1nc([C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1C(F)(F)F
InChIInChI=1S/C24H33F3N2O/c1-22-10-8-15(30)12-14(22)4-5-16-17-6-7-19(23(17,2)11-9-18(16)22)20-13-21(24(25,26)27)29(3)28-20/h4,13,15-19,30H,5-12H2,1-3H3/t15-,16-,17-,18-,19-,22-,23-/m0/s1
InChIKeyOFZZRUVLPSTSGV-BOPJXXHASA-N
MW422.54 g/mol
LogP5.85
Rot. Bonds1

About (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 99572377) has the molecular formula C24H33F3N2O and a molecular weight of 422.54 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-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,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID99572377
Molecular FormulaC24H33F3N2O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCn1nc([C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1C(F)(F)F
InChIInChI=1S/C24H33F3N2O/c1-22-10-8-15(30)12-14(22)4-5-16-17-6-7-19(23(17,2)11-9-18(16)22)20-13-21(24(25,26)27)29(3)28-20/h4,13,15-19,30H,5-12H2,1-3H3/t15-,16-,17-,18-,19-,22-,23-/m0/s1
InChIKeyOFZZRUVLPSTSGV-BOPJXXHASA-N
XLogP5.85
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-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,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 99572377) is (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-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,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-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,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cn1nc([C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1C(F)(F)F.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is OFZZRUVLPSTSGV-BOPJXXHASA-N. The full InChI is InChI=1S/C24H33F3N2O/c1-22-10-8-15(30)12-14(22)4-5-16-17-6-7-19(23(17,2)11-9-18(16)22)20-13-21(24(25,26)27)29(3)28-20/h4,13,15-19,30H,5-12H2,1-3H3/t15-,16-,17-,18-,19-,22-,23-/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-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,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-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 422.54 g/mol, XLogP of 5.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-methyl-5-(trifluoromethyl)pyrazol-3-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 99572377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).