Golexanolone

Synopsis, Chemistry

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Also known as: Golexanolone [inn], 9c48f08tp2, Gr3027, Gr-3027, 2089238-18-4, Unii-9c48f08tp2

Molecular Formula

C₂₁H₃₁NO₂

Molecular Weight

329.5 g/mol

InChI Key

FFIBGVYTWNPLPN-BZLGYYABSA-N

FDA UNII

9C48F08TP2

1 2D Structure

Golexanolone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,5S,8R,9S,10S,13S,14S,17E)-3-ethynyl-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

2.1.2 InChI

InChI=1S/C21H31NO2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22-24)20(16,3)10-9-17(15)19/h1,14-17,23-24H,5-13H2,2-3H3/b22-18+/t14-,15-,16-,17-,19-,20-,21-/m0/s1

2.1.3 InChI Key

FFIBGVYTWNPLPN-BZLGYYABSA-N

2.1.4 Canonical SMILES

CC12CCC(CC1CCC3C2CCC4(C3CCC4=NO)C)(C#C)O

2.1.5 Isomeric SMILES

C[C@]12CC[C@](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]\4([C@H]3CC/C4=N\O)C)(C#C)O

2.2 Other Identifiers

2.2.1 UNII

9C48F08TP2

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (3s,5s,8r,9s,10s,13s,14s,17e)-3-ethynyl-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta(a)phenanthren-3-ol

2. Gr3027

2.3.2 Depositor-Supplied Synonyms

1. Golexanolone [inn]

2. 9c48f08tp2

3. Gr3027

4. Gr-3027

5. 2089238-18-4

6. Unii-9c48f08tp2

7. Schembl19667880

8. Dtxsid601190341

9. Androstan-17-one, 3-ethynyl-3-hydroxy-, Oxime, (3beta,5alpha,17e)-

10. Androstan-17-one, 3-ethynyl-3-hydroxy-, Oxime, (3.beta.,5.alpha.,17e)-

2.4 Create Date

2018-01-29

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₁NO₂
Molecular Weight	329.5 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	329.235479232 g/mol
Monoisotopic Mass	329.235479232 g/mol
Topological Polar Surface Area	52.8 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	619
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1