CAS 434-07-1|(2S,4E,7S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one|(2S...

General Information

Structure

Molecular Formula

C₂₁H₃₂O₃

Molecular Mass

332.47698

Exact Mass

332.23514488

Charge

InChI

InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12+/t14-,15?,16?,17?,19-,20-,21-/m0/s1

InChIKey

ICMWWNHDUZJFDW-XROWNTGZSA-N

Canonic Smiles

O/C=C/1\C[C@@]2(C)[C@H](CC1=O)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C

Isomeric Smiles

[C@@]12(C3C(C4[C@@]([C@](CC4)(O)C)(CC3)C)CC[C@H]2CC(=O)/C(=C/O)/C1)C

Calculated Properties

JChem

Acid pKa

8.519246

H Acceptors

H Donor

LogD (pH = 5.5)

3.552314

LogD (pH = 7.4)

3.5209312

Log P

3.5527294

Molar Refractivity

94.5969

Polarizability

37.560345

Polar Surface Area

57.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(2S,4E,7S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

IUPAC name

(2S,4E,7S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

Synonyms

(5S,10S,13S,17S,E)-17-hydroxy-2-(hydroxymethylene)-10,13,17-trimethyltetradecahydro-1H-cyclopenta[a]phenanthren-3(2H)-oneAdroydSynasteronOxymetholoneAnapolonAnadrolAnasterone

Names and Identifiers

Registration numbers

PubChem SID

162107925

PubChem CID

17571563

CAS Number

434-07-1

Registration numbers

Properties

Product Information

Application(s)