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

C34H40FN3O3 — CID 56850713

IUPAC(3S,8S,9S,10R,13S,14S,17S)-17-[2-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1=NN(c2ccc(F)cc2)C(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C34H40FN3O3/c1-33-16-14-26(39)19-22(33)6-11-27-28-12-13-30(34(28,2)17-15-29(27)33)31-20-32(21-4-3-5-25(18-21)38(40)41)37(36-31)24-9-7-23(35)8-10-24/h3-10,18,26-30,32,39H,11-17,19-20H2,1-2H3/t26-,27-,28-,29-,30+,32?,33-,34-/m0/s1
InChIKeyBTINNYPFXPJEBS-CXBPPGCYSA-N
MW557.71 g/mol
LogP7.98
Rot. Bonds4

About (3S,8S,9S,10R,13S,14S,17S)-17-[2-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-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-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-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 56850713) has the molecular formula C34H40FN3O3 and a molecular weight of 557.71 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-17-[2-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-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-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID56850713
Molecular FormulaC34H40FN3O3
Molecular Weight557.71 g/mol
Exact Mass557.31
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-17-[2-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1=NN(c2ccc(F)cc2)C(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C34H40FN3O3/c1-33-16-14-26(39)19-22(33)6-11-27-28-12-13-30(34(28,2)17-15-29(27)33)31-20-32(21-4-3-5-25(18-21)38(40)41)37(36-31)24-9-7-23(35)8-10-24/h3-10,18,26-30,32,39H,11-17,19-20H2,1-2H3/t26-,27-,28-,29-,30+,32?,33-,34-/m0/s1
InChIKeyBTINNYPFXPJEBS-CXBPPGCYSA-N
XLogP7.98
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,8S,9S,10R,13S,14S,17S)-17-[2-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-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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Related Compounds

1-[5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46939153
1-[5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46939155
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(8S,9R,10R,13S,14S)-17-(1H-imidazol-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 57316346
(3R,8S,9R,10R,13S,14R,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124711725
(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 11867775
17-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 50852018
(3S,8S,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 174380225
(1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol
CID 132514309
(10R,13S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 17369985
(3S,8S,9R,10R,13S,14R,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7235978

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[2-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-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-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 56850713) is (3S,8S,9S,10R,13S,14S,17S)-17-[2-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-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-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-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-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-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]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1=NN(c2ccc(F)cc2)C(c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-17-[2-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-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 BTINNYPFXPJEBS-CXBPPGCYSA-N. The full InChI is InChI=1S/C34H40FN3O3/c1-33-16-14-26(39)19-22(33)6-11-27-28-12-13-30(34(28,2)17-15-29(27)33)31-20-32(21-4-3-5-25(18-21)38(40)41)37(36-31)24-9-7-23(35)8-10-24/h3-10,18,26-30,32,39H,11-17,19-20H2,1-2H3/t26-,27-,28-,29-,30+,32?,33-,34-/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-17-[2-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-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-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-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 557.71 g/mol, XLogP of 7.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17S)-17-[2-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-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 56850713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).