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

C29H37ClO2 — CID 89147648

IUPAC(8R,9S,10R,13S,14S)-16-[[3-(3-chloropropoxy)phenyl]methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(=Cc3cccc(OCCCCl)c3)C[C@@H]12
InChIInChI=1S/C29H37ClO2/c1-28-13-4-3-8-22(28)10-11-24-25(28)12-14-29(2)26(24)19-21(27(29)31)17-20-7-5-9-23(18-20)32-16-6-15-30/h5,7,9-10,17-18,24-26H,3-4,6,8,11-16,19H2,1-2H3/t24-,25+,26+,28+,29+/m1/s1
InChIKeyYOSZMBJGGVTJPX-MWCUFWALSA-N
MW453.07 g/mol
LogP7.61
Rot. Bonds5

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

(8R,9S,10R,13S,14S)-16-[[3-(3-chloropropoxy)phenyl]methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 89147648) has the molecular formula C29H37ClO2 and a molecular weight of 453.07 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-16-[[3-(3-chloropropoxy)phenyl]methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-16-[[3-(3-chloropropoxy)phenyl]methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID89147648
Molecular FormulaC29H37ClO2
Molecular Weight453.07 g/mol
Exact Mass452.25
IUPAC Name(8R,9S,10R,13S,14S)-16-[[3-(3-chloropropoxy)phenyl]methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(=Cc3cccc(OCCCCl)c3)C[C@@H]12
InChIInChI=1S/C29H37ClO2/c1-28-13-4-3-8-22(28)10-11-24-25(28)12-14-29(2)26(24)19-21(27(29)31)17-20-7-5-9-23(18-20)32-16-6-15-30/h5,7,9-10,17-18,24-26H,3-4,6,8,11-16,19H2,1-2H3/t24-,25+,26+,28+,29+/m1/s1
InChIKeyYOSZMBJGGVTJPX-MWCUFWALSA-N
XLogP7.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.07
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
[(3S,8S,9R,10R,13R,14R,16E)-10,13-dimethyl-16-(naphthalen-2-ylmethylidene)-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124906666
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
(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,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
(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
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
(10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 91531556
(3R,8R,9S,10R,13S,14S,16E)-16-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99567185
(8R,9S,10R,13R,14S)-13-(2-fluoroethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 68867270

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-16-[[3-(3-chloropropoxy)phenyl]methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,13S,14S)-16-[[3-(3-chloropropoxy)phenyl]methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 89147648) is (8R,9S,10R,13S,14S)-16-[[3-(3-chloropropoxy)phenyl]methylidene]-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 (8R,9S,10R,13S,14S)-16-[[3-(3-chloropropoxy)phenyl]methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-16-[[3-(3-chloropropoxy)phenyl]methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(=Cc3cccc(OCCCCl)c3)C[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-16-[[3-(3-chloropropoxy)phenyl]methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is YOSZMBJGGVTJPX-MWCUFWALSA-N. The full InChI is InChI=1S/C29H37ClO2/c1-28-13-4-3-8-22(28)10-11-24-25(28)12-14-29(2)26(24)19-21(27(29)31)17-20-7-5-9-23(18-20)32-16-6-15-30/h5,7,9-10,17-18,24-26H,3-4,6,8,11-16,19H2,1-2H3/t24-,25+,26+,28+,29+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-16-[[3-(3-chloropropoxy)phenyl]methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(8R,9S,10R,13S,14S)-16-[[3-(3-chloropropoxy)phenyl]methylidene]-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 453.07 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-16-[[3-(3-chloropropoxy)phenyl]methylidene]-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 89147648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).