CAS 138898-76-7|6-({14-carboxy-14-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl}oxy)-3,4,5-trihydroxyoxan...

General Information

Structure

Molecular Formula

C₂₆H₃₈NaO₁₁

Molecular Mass

549.56309

Exact Mass

549.23118132

Charge

InChI

InChI=1S/C26H38O11.Na/c1-24-7-5-12(36-22-19(30)17(28)18(29)20(37-22)21(31)32)9-11(24)3-4-13-14-6-8-26(35,23(33)34)25(14,2)10-15(27)16(13)24;/h11-14,16-20,22,28-30,35H,3-10H2,1-2H3,(H,31,32)(H,33,34);

InChIKey

VCKMNYDXWHGXRJ-UHFFFAOYSA-N

Canonic Smiles

OC1C(O)C(OC2CCC3(C(C2)CCC2C3C(=O)CC3(C2CCC3(O)C(=O)O)C)C)OC(C1O)C(=O)O.[Na]

Isomeric Smiles

CC12CCC(CC1CCC1C2C(=O)CC2(C1CCC2(C(=O)O)O)C)OC1C(C(C(C(O1)C(=O)O)O)O)O.[Na]

Calculated Properties

JChem

Acid pKa

3.3607774

H Acceptors

H Donor

LogD (pH = 5.5)

-2.974006

LogD (pH = 7.4)

-5.9942822

Log P

0.53607565

Molar Refractivity

123.7036

Polarizability

50.22644

Polar Surface Area

191.05

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

5β-Androstane-3α,17α-diol-11-one-17β-carboxylic acid 3-(β-D-glucuronide) disodium saltEtiocholane-3α,17α-diol-11-one-17β-carboxylic acid 3-(β-D-glucuronide)

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID