(3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H40FNO2 — CID 162382709

IUPAC(3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(CCc3ccc(F)cc3)=NO)CC[C@@H]12
InChIInChI=1S/C28H40FNO2/c1-27-15-13-21(31)17-19(27)6-9-22-23-10-11-25(28(23,2)16-14-24(22)27)26(30-32)12-5-18-3-7-20(29)8-4-18/h3-4,7-8,19,21-25,31-32H,5-6,9-17H2,1-2H3/t19-,21-,22-,23-,24-,25+,27-,28-/m0/s1
InChIKeyRMLVYSFAJBAFFX-IOHDZXQNSA-N
MW441.63 g/mol
LogP6.61
Rot. Bonds4

About (3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 162382709) has the molecular formula C28H40FNO2 and a molecular weight of 441.63 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID162382709
Molecular FormulaC28H40FNO2
Molecular Weight441.63 g/mol
Exact Mass441.30
IUPAC Name(3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(CCc3ccc(F)cc3)=NO)CC[C@@H]12
InChIInChI=1S/C28H40FNO2/c1-27-15-13-21(31)17-19(27)6-9-22-23-10-11-25(28(23,2)16-14-24(22)27)26(30-32)12-5-18-3-7-20(29)8-4-18/h3-4,7-8,19,21-25,31-32H,5-6,9-17H2,1-2H3/t19-,21-,22-,23-,24-,25+,27-,28-/m0/s1
InChIKeyRMLVYSFAJBAFFX-IOHDZXQNSA-N
XLogP6.61
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.63
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze (3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 162382709) is (3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(CCc3ccc(F)cc3)=NO)CC[C@@H]12.
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is RMLVYSFAJBAFFX-IOHDZXQNSA-N. The full InChI is InChI=1S/C28H40FNO2/c1-27-15-13-21(31)17-19(27)6-9-22-23-10-11-25(28(23,2)16-14-24(22)27)26(30-32)12-5-18-3-7-20(29)8-4-18/h3-4,7-8,19,21-25,31-32H,5-6,9-17H2,1-2H3/t19-,21-,22-,23-,24-,25+,27-,28-/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 441.63 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S,17S)-17-[C-[2-(4-fluorophenyl)ethyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 162382709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).