(3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one

C28H37NO2 — CID 11903252

IUPAC(3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCN(C)c1ccc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)C2=O)cc1
InChIInChI=1S/C28H37NO2/c1-27-13-11-22(30)17-20(27)7-10-23-24(27)12-14-28(2)25(23)16-19(26(28)31)15-18-5-8-21(9-6-18)29(3)4/h5-9,15,22-25,30H,10-14,16-17H2,1-4H3/b19-15+/t22-,23+,24-,25+,27+,28+/m0/s1
InChIKeyKHWMMNOVUASODC-SFGFGXTQSA-N
MW419.61 g/mol
LogP5.64
Rot. Bonds2

About (3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one

(3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 11903252) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is (3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID11903252
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Name(3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCN(C)c1ccc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)C2=O)cc1
InChIInChI=1S/C28H37NO2/c1-27-13-11-22(30)17-20(27)7-10-23-24(27)12-14-28(2)25(23)16-19(26(28)31)15-18-5-8-21(9-6-18)29(3)4/h5-9,15,22-25,30H,10-14,16-17H2,1-4H3/b19-15+/t22-,23+,24-,25+,27+,28+/m0/s1
InChIKeyKHWMMNOVUASODC-SFGFGXTQSA-N
XLogP5.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 177411560
(3R,8S,9R,10R,13S,14R,16E)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124712099
(3S,8S,9R,10R,13R,14R)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 162812749
(3S,8R,9R,10R,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11897752
3-hydroxy-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 2879384
(3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124900335
(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124897855
3-hydroxy-10,13-dimethyl-16-[[4-(trifluoromethoxy)phenyl]methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 4775191
(3S,8S,9R,10R,13S,14R,16E)-16-[[4-(difluoromethoxy)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124764213
(3S,10R,13S,16E)-16-[[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 171390897
(3R,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11876023
(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124898089

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 11903252) is (3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is CN(C)c1ccc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)C2=O)cc1.
What is the InChIKey of (3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is KHWMMNOVUASODC-SFGFGXTQSA-N. The full InChI is InChI=1S/C28H37NO2/c1-27-13-11-22(30)17-20(27)7-10-23-24(27)12-14-28(2)25(23)16-19(26(28)31)15-18-5-8-21(9-6-18)29(3)4/h5-9,15,22-25,30H,10-14,16-17H2,1-4H3/b19-15+/t22-,23+,24-,25+,27+,28+/m0/s1.
What are the key properties of (3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 419.61 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11903252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).