(E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one

C28H37NO4 — CID 45375917

IUPAC(E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
SMILESC[C@]12C[C@@H](O)[C@H]3[C@@H]([C@H](O)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C28H37NO4/c1-27-12-11-19(30)13-17(27)14-23(32)25-21-9-8-20(28(21,2)15-24(33)26(25)27)22(31)10-5-16-3-6-18(29)7-4-16/h3-7,10,14,19-21,23-26,30,32-33H,8-9,11-13,15,29H2,1-2H3/b10-5+/t19-,20+,21-,23+,24+,25+,26-,27-,28+/m0/s1
InChIKeyLDAQELYPRORADW-YKYJTSLNSA-N
MW451.61 g/mol
LogP3.73
Rot. Bonds3

About (E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one

(E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one (PubChem CID 45375917) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
PubChem CID45375917
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name(E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
SMILESC[C@]12C[C@@H](O)[C@H]3[C@@H]([C@H](O)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C28H37NO4/c1-27-12-11-19(30)13-17(27)14-23(32)25-21-9-8-20(28(21,2)15-24(33)26(25)27)22(31)10-5-16-3-6-18(29)7-4-16/h3-7,10,14,19-21,23-26,30,32-33H,8-9,11-13,15,29H2,1-2H3/b10-5+/t19-,20+,21-,23+,24+,25+,26-,27-,28+/m0/s1
InChIKeyLDAQELYPRORADW-YKYJTSLNSA-N
XLogP3.73
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

16-(4-Dimethylamino-benzylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydro-cyclopenta[a]phenanthren-17-one
CID 5345599
(E)-3-(3-nitrophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
CID 45483818
(E)-3-[4-(dimethylamino)phenyl]-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
CID 45483869
(2E,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2-[(4-nitrophenyl)methylidene]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 155517962
16-(4-Dimethylaminobenzylidene)-17-oxo-5-androsten-3beta-ol
CID 5471008
(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 5472098
3beta-Hydroxy-16alpha-(2-amino-5-fluoro-phenyl)-pregn-5-EN-20-one
CID 76330187
[(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate
CID 89208588
(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-16-[3-(hydroxyamino)phenyl]-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 132234750
3-Hydroxy-16-(4-nitrobenzylidene)androst-5-en-17-one
CID 5345699
(e)-3-(4-(Dimethylamino)phenyl)-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one
CID 110176486
(8S,11R,13S,14S,17S)-11-(4-aminophenyl)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 59360048

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one (CID 45375917) is (E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one is C[C@]12C[C@@H](O)[C@H]3[C@@H]([C@H](O)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one?
The InChIKey is LDAQELYPRORADW-YKYJTSLNSA-N. The full InChI is InChI=1S/C28H37NO4/c1-27-12-11-19(30)13-17(27)14-23(32)25-21-9-8-20(28(21,2)15-24(33)26(25)27)22(31)10-5-16-3-6-18(29)7-4-16/h3-7,10,14,19-21,23-26,30,32-33H,8-9,11-13,15,29H2,1-2H3/b10-5+/t19-,20+,21-,23+,24+,25+,26-,27-,28+/m0/s1.
What are the key properties of (E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one has a molecular weight of 451.61 g/mol, XLogP of 3.73, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-[(3S,7S,8S,9S,10R,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one is sourced from PubChem (CID 45375917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).