(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

C26H36 — CID 57242209

IUPAC(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
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC(=Cc3ccccc3)C3CCCC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C26H36/c1-25-14-8-12-23(25)21-18-20(17-19-9-4-3-5-10-19)22-11-6-7-15-26(22,2)24(21)13-16-25/h3-5,9-10,17,21-24H,6-8,11-16,18H2,1-2H3/t21-,22?,23-,24+,25-,26-/m0/s1
InChIKeyNEFKBPVOKSGXST-HYPFAWLJSA-N
MW348.57 g/mol
LogP7.50
Rot. Bonds1

About (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

(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 (PubChem CID 57242209) has the molecular formula C26H36 and a molecular weight of 348.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57242209
Molecular FormulaC26H36
Molecular Weight348.57 g/mol
Exact Mass348.28
IUPAC Name(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
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC(=Cc3ccccc3)C3CCCC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C26H36/c1-25-14-8-12-23(25)21-18-20(17-19-9-4-3-5-10-19)22-11-6-7-15-26(22,2)24(21)13-16-25/h3-5,9-10,17,21-24H,6-8,11-16,18H2,1-2H3/t21-,22?,23-,24+,25-,26-/m0/s1
InChIKeyNEFKBPVOKSGXST-HYPFAWLJSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (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 with MolForge

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Related Compounds

(5S,8S,9S,10S,13R,14R)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 125028459
(NZ)-N-[(5S,8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]hydroxylamine
CID 20845286
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
(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
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,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,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 57064082
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(8S,9S,10R,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 154342396
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CCC[C@H]1[C@@H]1CC(=Cc3ccccc3)C3CCCC[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (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?
The InChIKey is NEFKBPVOKSGXST-HYPFAWLJSA-N. The full InChI is InChI=1S/C26H36/c1-25-14-8-12-23(25)21-18-20(17-19-9-4-3-5-10-19)22-11-6-7-15-26(22,2)24(21)13-16-25/h3-5,9-10,17,21-24H,6-8,11-16,18H2,1-2H3/t21-,22?,23-,24+,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.57 g/mol, XLogP of 7.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57242209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).