CAS 6678-14-4|2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-...

General Information

Structure

Molecular Formula

C₂₉H₄₄O₆

Molecular Mass

488.65606

Exact Mass

488.31378913

Charge

InChI

InChI=1S/C29H44O6/c1-4-5-6-7-8-9-25(33)35-18-24(32)29(34)15-13-22-21-11-10-19-16-20(30)12-14-27(19,2)26(21)23(31)17-28(22,29)3/h16,21-23,26,31,34H,4-15,17-18H2,1-3H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1

InChIKey

VWVPRYMOFYIOOZ-KAQKJVHQSA-N

Canonic Smiles

CCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C

Isomeric Smiles

CCCCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O)C)O

Calculated Properties

JChem

Acid pKa

12.610238

H Acceptors

H Donor

LogD (pH = 5.5)

4.639671

LogD (pH = 7.4)

4.6396685

Log P

4.639671

Molar Refractivity

134.1834

Polarizability

53.147408

Polar Surface Area

100.9

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-oxoethyl octanoate

Synonyms

Hydrocortisone 21-caprylate11β,17α,21-Trihydroxy-4-pregnene-3,20-dione 21-caprylateCortisol octanoateHydrocortisone 21-octanoate4-Pregnene-11β,17α,21-triol-3,20-dione 21-caprylate

IUPAC Traditional name

2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-oxoethyl octanoate

Names and Identifiers

Registration numbers

PubChem SID

EC Number

CAS Number

MDL Number