(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

C26H36 — CID 99572675

IUPAC(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
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1)C2
InChIInChI=1S/C26H36/c1-25-15-13-23-22(12-11-21-10-6-7-14-26(21,23)2)24(25)17-20(18-25)16-19-8-4-3-5-9-19/h3-5,8-9,16,21-24H,6-7,10-15,17-18H2,1-2H3/b20-16+/t21-,22-,23+,24+,25-,26+/m1/s1
InChIKeyPSUFVZFXGOVTOA-PRCJFGLTSA-N
MW348.57 g/mol
LogP7.50
Rot. Bonds1

About (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

(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 (PubChem CID 99572675) has the molecular formula C26H36 and a molecular weight of 348.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99572675
Molecular FormulaC26H36
Molecular Weight348.57 g/mol
Exact Mass348.28
IUPAC Name(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
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1)C2
InChIInChI=1S/C26H36/c1-25-15-13-23-22(12-11-21-10-6-7-14-26(21,23)2)24(25)17-20(18-25)16-19-8-4-3-5-9-19/h3-5,8-9,16,21-24H,6-7,10-15,17-18H2,1-2H3/b20-16+/t21-,22-,23+,24+,25-,26+/m1/s1
InChIKeyPSUFVZFXGOVTOA-PRCJFGLTSA-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 (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 with MolForge

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Related Compounds

(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,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
(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
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
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
(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
(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
(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
(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
(5R,8R,9S,10S,13R,14R,17R)-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11867647

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1)C2.
What is the InChIKey of (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?
The InChIKey is PSUFVZFXGOVTOA-PRCJFGLTSA-N. The full InChI is InChI=1S/C26H36/c1-25-15-13-23-22(12-11-21-10-6-7-14-26(21,23)2)24(25)17-20(18-25)16-19-8-4-3-5-9-19/h3-5,8-9,16,21-24H,6-7,10-15,17-18H2,1-2H3/b20-16+/t21-,22-,23+,24+,25-,26+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 99572675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).