CAS 570-74-1|5-Cholestene|cholest-5-ene|(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15</s...

General Information

Structure

Molecular Formula

C₂₇H₄₆

Molecular Mass

370.65414

Exact Mass

370.35995147

Charge

InChI

InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

DTGDZMYNKLTSKC-HKQCOZBKSA-N

Canonic Smiles

CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2)C)C

Isomeric Smiles

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CCCC2)C)C

Calculated Properties

JChem

LogD (pH = 7.4)

8.50

LogD (pH = 5.5)

8.50

Log P

8.50

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Polar Surface Area

0.00

Polarizability

49.70

Molar Refractivity

118.95

LOG S

-11.30

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

5-Cholestene5-胆甾烯cholest-5-ene5-CholesteneCholest-5-ene

IUPAC Traditional name

cholest-5-ene

IUPAC name

(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene (1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene

Names and Identifiers

Registration numbers

PubChem CID

CAS Number

EC Number

PubChem SID

SureChEMBL Database