(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

C35H37ClO3 — CID 171390897

IUPAC(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
SMILESC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(=O)/C(=C/c3ccc(/C=C/C(=O)c4ccccc4Cl)cc3)CC12
InChIInChI=1S/C35H37ClO3/c1-34-17-15-26(37)21-25(34)12-13-27-29(34)16-18-35(2)30(27)20-24(33(35)39)19-23-9-7-22(8-10-23)11-14-32(38)28-5-3-4-6-31(28)36/h3-12,14,19,26-27,29-30,37H,13,15-18,20-21H2,1-2H3/b14-11+,24-19+/t26-,27?,29?,30?,34-,35-/m0/s1
InChIKeyICYYDNOHMQFXSH-NXQKWZRJSA-N
MW541.13 g/mol
LogP8.12
Rot. Bonds4

About (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

(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 (PubChem CID 171390897) has the molecular formula C35H37ClO3 and a molecular weight of 541.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171390897
Molecular FormulaC35H37ClO3
Molecular Weight541.13 g/mol
Exact Mass540.24
IUPAC Name(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
SMILESC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(=O)/C(=C/c3ccc(/C=C/C(=O)c4ccccc4Cl)cc3)CC12
InChIInChI=1S/C35H37ClO3/c1-34-17-15-26(37)21-25(34)12-13-27-29(34)16-18-35(2)30(27)20-24(33(35)39)19-23-9-7-22(8-10-23)11-14-32(38)28-5-3-4-6-31(28)36/h3-12,14,19,26-27,29-30,37H,13,15-18,20-21H2,1-2H3/b14-11+,24-19+/t26-,27?,29?,30?,34-,35-/m0/s1
InChIKeyICYYDNOHMQFXSH-NXQKWZRJSA-N
XLogP8.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.13
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3S,8S,9R,10R,13S,14R,16E)-16-[(2,3-dichlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124769496
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,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
(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,8R,9S,10R,13S,14S,16E)-3-hydroxy-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one;hydrate
CID 139058328

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(=O)/C(=C/c3ccc(/C=C/C(=O)c4ccccc4Cl)cc3)CC12.
What is the InChIKey of (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?
The InChIKey is ICYYDNOHMQFXSH-NXQKWZRJSA-N. The full InChI is InChI=1S/C35H37ClO3/c1-34-17-15-26(37)21-25(34)12-13-27-29(34)16-18-35(2)30(27)20-24(33(35)39)19-23-9-7-22(8-10-23)11-14-32(38)28-5-3-4-6-31(28)36/h3-12,14,19,26-27,29-30,37H,13,15-18,20-21H2,1-2H3/b14-11+,24-19+/t26-,27?,29?,30?,34-,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 541.13 g/mol, XLogP of 8.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171390897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).