CAS 126-19-2|(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.01<...

General Information

Structure

Molecular Formula

C₂₇H₄₄O₃

Molecular Mass

416.63646

Exact Mass

416.32904527

Charge

InChI

InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1

InChIKey

GMBQZIIUCVWOCD-WWASVFFGSA-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)O)C

Isomeric Smiles

C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]2[C@@]3(CC[C@H]3[C@H]2CC[C@H]2[C@@]3(CC[C@@H](C2)O)C)C)C)OC1

Calculated Properties

JChem

LogD (pH = 7.4)

5.33

LogD (pH = 5.5)

5.33

Log P

5.33

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

-1.36

Polar Surface Area

38.69

Polarizability

50.66

Molar Refractivity

119.42

LOG S

-6.51

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16'-ol (1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-16'-ol

IUPAC Traditional name

sarsasapogenin (1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-16'-ol

Synonyms

Sarsasapogenin(25S)-Spirostan-3β-olParigenin(25S)-5beta-spirostan-3beta-olSarsasapogeninParigenin(25S)-5beta-spirostan-3beta-ol(3beta,5beta,25S)-spirostan-3-ol(25S)-5beta-Spirostan-3beta-ol

Names and Identifiers

Registration numbers

PubChem SID

248997981622277738143327

MDL Number

EC Number

CAS Number

PubChem CID