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

C28H36FNO2 — CID 102113871

IUPAC(8S,9S,10R,13S,14S,17S)-17-[(Z)-C-[(E)-2-(4-fluorophenyl)ethenyl]-N-hydroxycarbonimidoyl]-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=C4CC(O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(/C=C/c1ccc(F)cc1)=N\O
InChIInChI=1S/C28H36FNO2/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/h3-8,12,21-25,31-32H,9-11,13-17H2,1-2H3/b12-5+,30-26-/t21?,22-,23-,24-,25+,27-,28-/m0/s1
InChIKeyFZTDYWORKOWFGU-FCEINCTJSA-N
MW437.60 g/mol
LogP6.61
Rot. Bonds3

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

(8S,9S,10R,13S,14S,17S)-17-[(Z)-C-[(E)-2-(4-fluorophenyl)ethenyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 102113871) has the molecular formula C28H36FNO2 and a molecular weight of 437.60 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-[(Z)-C-[(E)-2-(4-fluorophenyl)ethenyl]-N-hydroxycarbonimidoyl]-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(8S,9S,10R,13S,14S,17S)-17-[(Z)-C-[(E)-2-(4-fluorophenyl)ethenyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID102113871
Molecular FormulaC28H36FNO2
Molecular Weight437.60 g/mol
Exact Mass437.27
IUPAC Name(8S,9S,10R,13S,14S,17S)-17-[(Z)-C-[(E)-2-(4-fluorophenyl)ethenyl]-N-hydroxycarbonimidoyl]-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=C4CC(O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(/C=C/c1ccc(F)cc1)=N\O
InChIInChI=1S/C28H36FNO2/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/h3-8,12,21-25,31-32H,9-11,13-17H2,1-2H3/b12-5+,30-26-/t21?,22-,23-,24-,25+,27-,28-/m0/s1
InChIKeyFZTDYWORKOWFGU-FCEINCTJSA-N
XLogP6.61
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.60
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13S,14S,17S)-17-[(Z)-C-[(E)-2-(4-fluorophenyl)ethenyl]-N-hydroxycarbonimidoyl]-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

(E)-1-[(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-(4-methylsulfanylphenyl)phenyl]prop-2-en-1-one
CID 122229283
(9S,10R,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230579
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10852787
(3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 172965709
(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,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
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(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
(3S,10R,13S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 51055592
1-[(3R,8R,9S,10R,13S,14R,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]ethanone
CID 162915821
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-[(Z)-C-[(E)-2-(4-fluorophenyl)ethenyl]-N-hydroxycarbonimidoyl]-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 (8S,9S,10R,13S,14S,17S)-17-[(Z)-C-[(E)-2-(4-fluorophenyl)ethenyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 102113871) is (8S,9S,10R,13S,14S,17S)-17-[(Z)-C-[(E)-2-(4-fluorophenyl)ethenyl]-N-hydroxycarbonimidoyl]-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 (8S,9S,10R,13S,14S,17S)-17-[(Z)-C-[(E)-2-(4-fluorophenyl)ethenyl]-N-hydroxycarbonimidoyl]-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 (8S,9S,10R,13S,14S,17S)-17-[(Z)-C-[(E)-2-(4-fluorophenyl)ethenyl]-N-hydroxycarbonimidoyl]-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=C4CC(O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(/C=C/c1ccc(F)cc1)=N\O.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-[(Z)-C-[(E)-2-(4-fluorophenyl)ethenyl]-N-hydroxycarbonimidoyl]-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 FZTDYWORKOWFGU-FCEINCTJSA-N. The full InChI is InChI=1S/C28H36FNO2/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/h3-8,12,21-25,31-32H,9-11,13-17H2,1-2H3/b12-5+,30-26-/t21?,22-,23-,24-,25+,27-,28-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-17-[(Z)-C-[(E)-2-(4-fluorophenyl)ethenyl]-N-hydroxycarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(8S,9S,10R,13S,14S,17S)-17-[(Z)-C-[(E)-2-(4-fluorophenyl)ethenyl]-N-hydroxycarbonimidoyl]-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 437.60 g/mol, XLogP of 6.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-17-[(Z)-C-[(E)-2-(4-fluorophenyl)ethenyl]-N-hydroxycarbonimidoyl]-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 102113871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).