CAS 2530-07-6|TIGOGENIN|(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane]-16'-yl acetate|(1'R,2R,2'S,4'S,...

General Information

Structure

Molecular Formula

C₂₉H₄₆O₄

Molecular Mass

458.67314

Exact Mass

458.33960995

Charge

InChI

InChI=1S/C29H46O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h17-18,20-26H,6-16H2,1-5H3/t17-,18+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1

InChIKey

LVRAKYNQYKVPIK-OMRXZHHXSA-N

Canonic Smiles

C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)OC(=O)C)C

Isomeric Smiles

O=C(O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2([C@@H]4[C@@H](O[C@@]5(OC[C@@H](CC5)C)[C@H]4C)C[C@@H]32)C)C1)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

5.77401

LogD (pH = 7.4)

5.77401

Log P

5.77401

Molar Refractivity

128.5674

Polarizability

51.91581

Polar Surface Area

44.76

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

TIGOGENIN

IUPAC name

(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane]-16'-yl acetate

IUPAC Traditional name

(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane]-16'-yl acetate

Names and Identifiers

Registration numbers

CAS Number

2530-07-6

PubChem CID

102278

PubChem SID

162093534

Registration numbers

Properties

Safety Information

MSDS Link