(8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C28H40 — CID 123578864

IUPAC(8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC1(C)CC2CCCC[C@]2(C)[C@@H]2CC[C@]3(C)CC(=Cc4ccccc4)C[C@H]3[C@@H]21
InChIInChI=1S/C28H40/c1-26(2)19-22-12-8-9-14-28(22,4)23-13-15-27(3)18-21(17-24(27)25(23)26)16-20-10-6-5-7-11-20/h5-7,10-11,16,22-25H,8-9,12-15,17-19H2,1-4H3/t22?,23-,24+,25-,27-,28+/m1/s1
InChIKeyHQIDRNLKPITCSE-LQYRZKFXSA-N
MW376.63 g/mol
LogP8.14
Rot. Bonds1

About (8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 123578864) has the molecular formula C28H40 and a molecular weight of 376.63 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID123578864
Molecular FormulaC28H40
Molecular Weight376.63 g/mol
Exact Mass376.31
IUPAC Name(8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC1(C)CC2CCCC[C@]2(C)[C@@H]2CC[C@]3(C)CC(=Cc4ccccc4)C[C@H]3[C@@H]21
InChIInChI=1S/C28H40/c1-26(2)19-22-12-8-9-14-28(22,4)23-13-15-27(3)18-21(17-24(27)25(23)26)16-20-10-6-5-7-11-20/h5-7,10-11,16,22-25H,8-9,12-15,17-19H2,1-4H3/t22?,23-,24+,25-,27-,28+/m1/s1
InChIKeyHQIDRNLKPITCSE-LQYRZKFXSA-N
XLogP8.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(5R,8S,9S,10S,13R,14S,16E)-16-benzylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene
CID 99572675
(8S,9S,10S,13R,14S)-16-benzylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene
CID 173485296
(8S,9R,10R,13S,14S)-6-benzylidene-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 57242209
16-benzylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 4508399
(8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 71964066
benzoic acid;(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 174789546
(5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 34685346
(5R,8R,9S,10S,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567199
(5S,8R,9S,10S,13S,14S,16E,17R)-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567196
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate
CID 73384877
(8R,9R,10S,13S,14S)-17-amino-17-fluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,7-diol
CID 91118044
(5R,8S,9R,10S,13S,14S,16E)-16-[(4-bromophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124897207

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 123578864) is (8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC1(C)CC2CCCC[C@]2(C)[C@@H]2CC[C@]3(C)CC(=Cc4ccccc4)C[C@H]3[C@@H]21.
What is the InChIKey of (8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is HQIDRNLKPITCSE-LQYRZKFXSA-N. The full InChI is InChI=1S/C28H40/c1-26(2)19-22-12-8-9-14-28(22,4)23-13-15-27(3)18-21(17-24(27)25(23)26)16-20-10-6-5-7-11-20/h5-7,10-11,16,22-25H,8-9,12-15,17-19H2,1-4H3/t22?,23-,24+,25-,27-,28+/m1/s1.
What are the key properties of (8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 376.63 g/mol, XLogP of 8.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14S)-16-benzylidene-7,7,10,13-tetramethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 123578864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).