CAS 4547-24-4|colosic acid|(1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carb...

General Information

Structure

Molecular Formula

C₃₀H₄₈O₄

Molecular Mass

472.69972

Exact Mass

472.35526002

Charge

InChI

InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1

InChIKey

HFGSQOYIOKBQOW-ZSDYHTTISA-N

Canonic Smiles

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

Isomeric Smiles

O=C(O)[C@]12[C@H](C3=CC[C@H]4[C@](CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)C5(C)C)(C)[C@]3(C)CC1)[C@@H](C)[C@H](C)CC2

Calculated Properties

JChem

Acid pKa

4.7441254

H Acceptors

H Donor

LogD (pH = 5.5)

4.681558

LogD (pH = 7.4)

2.9045994

Log P

5.5069017

Molar Refractivity

135.0595

Polarizability

53.8447

Polar Surface Area

77.76

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

(1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Synonyms

colosic acidcorsolic acid2alpha-Hydroxyursolic acidCorosolic acidglucosol2-Hydroxyursolic acidCorosolic acid

IUPAC Traditional name

(1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Names and Identifiers

Registration numbers

Chemspider ID

PubChem CID

CAS Number

Wikipedia Title

PubChem SID