CAS 103404-60-0|17α-Hydroxy-4-pregnene-3,20-dione 3-(O-carboxymethyl)oxime 17-acetate|4-Pregnene-3,20-dione-17α-ol 3-(O-carboxymethyl)oxime 17-acetate|17α-Hydroxyprogesterone 3-(O-carboxymethyl)o...

General Information

Structure

Molecular Formula

C₂₅H₃₅NO₆

Molecular Mass

445.5485

Exact Mass

445.24643785

Charge

InChI

InChI=1S/C25H35NO6/c1-15(27)25(32-16(2)28)12-9-21-19-6-5-17-13-18(26-31-14-22(29)30)7-10-23(17,3)20(19)8-11-24(21,25)4/h13,19-21H,5-12,14H2,1-4H3,(H,29,30)/b26-18+/t19-,20+,21+,23+,24+,25+/m1/s1

InChIKey

NIJDYRWVCFKWIL-IEMAJDPISA-N

Canonic Smiles

OC(=O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C

Isomeric Smiles

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)O)/CC[C@]12C)C)OC(=O)C

Calculated Properties

JChem

Acid pKa

4.0422907

H Acceptors

H Donor

LogD (pH = 5.5)

2.0702522

LogD (pH = 7.4)

0.47989467

Log P

3.1971514

Molar Refractivity

117.6454

Polarizability

46.435844

Polar Surface Area

102.26

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

17α-Hydroxy-4-pregnene-3,20-dione 3-(O-carboxymethyl)oxime 17-acetate4-Pregnene-3,20-dione-17α-ol 3-(O-carboxymethyl)oxime 17-acetate17α-Hydroxyprogesterone 3-(O-carboxymethyl)oxime 17-acetate17α-Hydroxyprogesterone 17-acetate 3-(O-carboxymethyl)oxime

IUPAC name

2-({[(1S,2R,5E,10R,11S,14R,15S)-14-acetyl-14-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-ylidene]amino}oxy)acetic acid

IUPAC Traditional name

({[(1S,2R,5E,10R,11S,14R,15S)-14-acetyl-14-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-ylidene]amino}oxy)acetic acid

Names and Identifiers

Registration numbers

CAS Number

103404-60-0

PubChem CID

44339826

PubChem SID

162228086