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Hubei Gedian Humanwell Pharmaceutical Abiraterone Decanoate

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Chemistry

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Also known as: Prl-02, U6xms339f5, 2486052-18-8, Unii-u6xms339f5, Schembl22414033, Ex-a6907

Molecular Formula

C₃₄H₄₉NO₂

Molecular Weight

503.8 g/mol

InChI Key

XPCSGTPPHYORKJ-YHXMLEJGSA-N

FDA UNII

U6XMS339F5

Abiraterone Decanoate is the decanoate form of abiraterone, a steroidal compound with antiandrogen activity. Abiraterone inhibits the enzymatic activity of steroid 17alpha-monooxygenase (17alpha-hydrolase/C17,20 lyase complex; CYP17A1), a member of the cytochrome p450 family that catalyzes the 17alpha-hydroxylation of steroid intermediates involved in testosterone synthesis. Administration of this agent may suppress testosterone production by both the testes and the adrenals to castrate-range levels.

1 2D Structure

Abiraterone Decanoate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate

2.1.2 InChI

InChI=1S/C34H49NO2/c1-4-5-6-7-8-9-10-13-32(36)37-27-18-20-33(2)26(23-27)14-15-28-30-17-16-29(25-12-11-22-35-24-25)34(30,3)21-19-31(28)33/h11-12,14,16,22,24,27-28,30-31H,4-10,13,15,17-21,23H2,1-3H3/t27-,28-,30-,31-,33-,34+/m0/s1

2.1.3 InChI Key

XPCSGTPPHYORKJ-YHXMLEJGSA-N

2.1.4 Canonical SMILES

CCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC=C4C5=CN=CC=C5)C)C

2.1.5 Isomeric SMILES

CCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4C5=CN=CC=C5)C)C

2.2 Other Identifiers

2.2.1 UNII

U6XMS339F5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Prl-02

2. U6xms339f5

3. 2486052-18-8

4. Unii-u6xms339f5

5. Schembl22414033

6. Ex-a6907

7. Hy-145786

8. Cs-0433104

2.4 Create Date

2020-12-19

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₄₉NO₂
Molecular Weight	503.8 g/mol
XLogP3	9.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	11
Exact Mass	503.376329806 g/mol
Monoisotopic Mass	503.376329806 g/mol
Topological Polar Surface Area	39.2 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	860
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1