CAS 35259-60-0|CAS 17181-15-6|5α-Androstane|3α,11β-Dihydroxy-5α-androstan-17-one 3-glucuronide|11β-Hydroxyandrosterone glucuronide sodium salt|3,4,5-trihydroxy-6-({17-hydroxy-2,15-dimethyl-14-o...

General Information

Structure

Molecular Formula

C₂₅H₃₈O₉

Molecular Mass

482.56382

Exact Mass

482.2515828

Charge

InChI

InChI=1S/C25H38O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-15,17-21,23,26,28-30H,3-10H2,1-2H3,(H,31,32)

InChIKey

BRPLOVMHAFXVOQ-UHFFFAOYSA-N

Canonic Smiles

OC1CC2(C)C(=O)CCC2C2C1C1(C)CCC(CC1CC2)OC1OC(C(=O)O)C(C(C1O)O)O

Isomeric Smiles

CC12CCC(CC1CCC1C2C(CC2(C1CCC2=O)C)O)OC1C(C(C(C(O1)C(=O)O)O)O)O

Calculated Properties

JChem

Acid pKa

3.4672441

H Acceptors

H Donor

LogD (pH = 5.5)

-1.015184

LogD (pH = 7.4)

-2.3769596

Log P

1.0079587

Molar Refractivity

117.6821

Polarizability

47.751183

Polar Surface Area

153.75

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

5α-Androstane3α,11β-Dihydroxy-5α-androstan-17-one 3-glucuronide11β-Hydroxyandrosterone glucuronide sodium salt5α-Androstane-3α,11β-diol-17-one 3-glucuronide5β-Androstane-3α,11β-diol-17-one 3-glucuronide11β-Hydroxyetiocholanolone glucuronide3α,11β-Dihydroxy-5β-androstan-17-one 3-glucuronide

IUPAC Traditional name

3,4,5-trihydroxy-6-({17-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)oxane-2-carboxylic acid

IUPAC name

3,4,5-trihydroxy-6-({17-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxy)oxane-2-carboxylic acid

Names and Identifiers

Registration numbers

CAS Number

35259-60-017181-15-6

MDL Number

MFCD00135166MFCD00070340

PubChem SID

162226247