CAS 20817-72-5|CAS 55722-32-2|STIGMASTADIENONE|(1S,2R,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-5-one|4,22-Cholestadien-...

General Information

Structure

Molecular Formula

C₂₉H₄₆O

Molecular Mass

410.67494

Exact Mass

410.35486609

Charge

InChI

InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey

MKGZDUKUQPPHFM-LPJPOILFSA-N

Canonic Smiles

CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C

Isomeric Smiles

O=C1C=C2[C@]([C@H]3CC[C@@]4([C@H](CC[C@H]4[C@@H]3CC2)[C@@H](/C=C/[C@@H](CC)C(C)C)C)C)(C)CC1

Calculated Properties

JChem

Acid pKa

19.087824

H Acceptors

H Donor

LogD (pH = 5.5)

8.049801

LogD (pH = 7.4)

8.049801

Log P

8.049801

Molar Refractivity

129.8313

Polarizability

50.885418

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

STIGMASTADIENONE4,22-Cholestadien-24-ethyl-3-oneStigmastadienone24-Ethyl-4,22E-cholestadien-3-one4,22-Stigmastadien-3-oneStigmasta-4,22-dien-3-one

IUPAC name

(1S,2R,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-5-one (1S,2R,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

IUPAC Traditional name

Names and Identifiers

Registration numbers

CAS Number

20817-72-555722-32-2

PubChem CID

6442194

PubChem SID

162088748

Registration numbers

Properties

Safety Information