CAS 3751-02-8|2-[(1S,2S,7S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]-2-oxoethyl acetate|PREGNANE-17α,21-DIOL-3,11,20-TRIONE-21-ACETATE|...

General Information

Structure

Molecular Formula

C₂₃H₃₂O₆

Molecular Mass

404.49658

Exact Mass

404.21988874

Charge

InChI

InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h14,16-17,20,28H,4-12H2,1-3H3/t14-,16-,17-,20+,21-,22-,23-/m0/s1

InChIKey

AZCNJEFLSOQGST-DYGPVGJBSA-N

Canonic Smiles

O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COC(=O)C)C)C

Isomeric Smiles

CC(=O)OCC(=O)[C@]1(CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C)O

Calculated Properties

JChem

Acid pKa

12.60116

H Acceptors

H Donor

LogD (pH = 5.5)

2.1476405

LogD (pH = 7.4)

2.1476376

Log P

2.1476405

Molar Refractivity

104.7996

Polarizability

41.83601

Polar Surface Area

97.74

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-[(1S,2S,7S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]-2-oxoethyl acetate 2-[(1S,2S,7S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-oxoethyl acetate

Synonyms

PREGNANE-17α,21-DIOL-3,11,20-TRIONE-21-ACETATE2-((5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate

IUPAC name

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem SID

PubChem CID

Registration numbers