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

C28H40FNO — CID 162382720

IUPAC(3S,5S,8R,9S,10S,13S,14S,17S)-17-[3-(4-fluorophenyl)propanimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES[H]/N=C(\CCc1ccc(F)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H40FNO/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)12-5-18-3-7-20(29)8-4-18/h3-4,7-8,19,21-25,30-31H,5-6,9-17H2,1-2H3/b30-26+/t19-,21-,22-,23-,24-,25+,27-,28-/m0/s1
InChIKeyJYEUEARGONPJSC-OGLRGVCPSA-N
MW425.63 g/mol
LogP6.80
Rot. Bonds4

About (3S,5S,8R,9S,10S,13S,14S,17S)-17-[3-(4-fluorophenyl)propanimidoyl]-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-[3-(4-fluorophenyl)propanimidoyl]-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 162382720) has the molecular formula C28H40FNO and a molecular weight of 425.63 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17S)-17-[3-(4-fluorophenyl)propanimidoyl]-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-[3-(4-fluorophenyl)propanimidoyl]-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 CID162382720
Molecular FormulaC28H40FNO
Molecular Weight425.63 g/mol
Exact Mass425.31
IUPAC Name(3S,5S,8R,9S,10S,13S,14S,17S)-17-[3-(4-fluorophenyl)propanimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES[H]/N=C(\CCc1ccc(F)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H40FNO/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)12-5-18-3-7-20(29)8-4-18/h3-4,7-8,19,21-25,30-31H,5-6,9-17H2,1-2H3/b30-26+/t19-,21-,22-,23-,24-,25+,27-,28-/m0/s1
InChIKeyJYEUEARGONPJSC-OGLRGVCPSA-N
XLogP6.80
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.63
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3S,5S,8R,9S,10S,13S,14S,17S)-17-[3-(4-fluorophenyl)propanimidoyl]-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-[3-(4-fluorophenyl)propanimidoyl]-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-[3-(4-fluorophenyl)propanimidoyl]-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 162382720) is (3S,5S,8R,9S,10S,13S,14S,17S)-17-[3-(4-fluorophenyl)propanimidoyl]-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-[3-(4-fluorophenyl)propanimidoyl]-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-[3-(4-fluorophenyl)propanimidoyl]-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 [H]/N=C(\CCc1ccc(F)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,17S)-17-[3-(4-fluorophenyl)propanimidoyl]-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 JYEUEARGONPJSC-OGLRGVCPSA-N. The full InChI is InChI=1S/C28H40FNO/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)12-5-18-3-7-20(29)8-4-18/h3-4,7-8,19,21-25,30-31H,5-6,9-17H2,1-2H3/b30-26+/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-[3-(4-fluorophenyl)propanimidoyl]-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-[3-(4-fluorophenyl)propanimidoyl]-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 425.63 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S,17S)-17-[3-(4-fluorophenyl)propanimidoyl]-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 162382720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).