CAS 566-28-9|(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7...

General Information

Structure

Molecular Formula

C₂₇H₄₄O₂

Molecular Mass

400.63706

Exact Mass

400.33413065

Charge

InChI

InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1

InChIKey

YIKKMWSQVKJCOP-ABXCMAEBSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

LogD (pH = 7.4)

6.55

LogD (pH = 5.5)

6.55

Log P

6.55

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

-1.37

Polar Surface Area

37.30

Polarizability

50.93

Molar Refractivity

121.26

LOG S

-8.51

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-one (1R,3aS,3bS,7S,9aR,9bS,11aR)-7-hydroxy-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]phenanthren-4-one

Synonyms

5-Cholesten-3β-ol-7-one5-胆甾烯-3β-醇-7-酮7-酮基胆固醇3β-羟基-5-胆甾烯-7-酮7-Ketocholesterol3β-Hydroxy-5-cholesten-7-one(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one3-beta-Hydroxycholest-5-en-7-one7-ketocholesterol(3-beta)-3-Hydroxycholest-5-en-7-one7-oxocholesterol

IUPAC Traditional name

7-ketocholesterol

Names and Identifiers

Registration numbers

PubChem SID

24892324162227512135610924

CAS Number

566-28-9

MDL Number

MFCD00010474

PubChem CID

91474