CAS 20231-57-6|(R)-methyl 4-((3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate|methyl (4R)-4-[(1S,2R...

General Information

Structure

Molecular Formula

C₂₅H₄₀O₃

Molecular Mass

388.5833

Exact Mass

388.29774514

Charge

InChI

InChI=1S/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6,16,18-22,26H,5,7-15H2,1-4H3/t16-,18+,19+,20-,21+,22+,24+,25-/m1/s1

InChIKey

IMNIZYXAQQBADI-OZECAXSSSA-N

Canonic Smiles

COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C

Isomeric Smiles

[C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)OC)C)C

Calculated Properties

JChem

Acid pKa

18.20429

H Acceptors

H Donor

LogD (pH = 5.5)

4.762385

LogD (pH = 7.4)

4.762385

Log P

4.762385

Molar Refractivity

113.3004

Polarizability

45.00315

Polar Surface Area

46.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

methyl (4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]pentanoate

Synonyms

(R)-methyl 4-((3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate3β-Hydroxychol-5-en-24-oic acid methyl ester3β-羟基胆-5-烯-24-酸甲酯5-胆烯-24-酸-3β-醇甲酯

IUPAC name

methyl (4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]pentanoate

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID