CAS 1182-06-5|7-DEHYDROCHOLESTERYL BENZOATE|(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-yl benzoate|7-dehydrocholesteryl...

General Information

Structure

Molecular Formula

C₃₄H₄₈O₂

Molecular Mass

488.74372

Exact Mass

488.36543078

Charge

InChI

InChI=1S/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3/t24-,27+,29-,30+,31+,33+,34-/m1/s1

InChIKey

IHOQNBAZWVTKFK-BVBBTSNESA-N

Canonic Smiles

CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)C)C

Isomeric Smiles

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c1ccccc1

Calculated Properties

JChem

LogD (pH = 7.4)

9.20

LogD (pH = 5.5)

9.20

Log P

9.20

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

-6.90

Polar Surface Area

26.30

Polarizability

61.18

Molar Refractivity

151.29

LOG S

-10.79

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

7-DEHYDROCHOLESTERYL BENZOATECholesta-5,7-dien-3beta-ol benzoate7-dehydrocholesteryl benzoate3beta-benzoyloxycholesta-5,7-dieneDelta(5,7)-cholesteryl benzoate7-Dehydrocholesterol benzoatecholesta-5,7-dien-3beta-ol benzoate

IUPAC name

(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-yl benzoate (1R,3aR,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl benzoate

IUPAC Traditional name

7-dehydrocholesteryl benzoate

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem SID

PubChem CID