CAS 197721-70-3

Chemistry, 1 End Use API, 8 Related Intermediates

Manufacturers/Suppliers

1 Suppliers

1 Suppliers

Also known as: 197721-70-3, Ac1t1mj4xn, 5beta-hydroxy drospirenone, (1r,2r,4r,5r,10r,11s,14s,15s,16s,18s,19s)-5-hydroxy-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2',7-dione, Unii-ac1t1mj4xn, 5

Molecular Formula

C₂₄H₃₂O₄

Molecular Weight

384.5 g/mol

InChI Key

RQANBDIXNMIXPA-DHHRPGCOSA-N

FDA UNII

AC1T1MJ4XN

1 2D Structure

CAS 197721-70-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2R,4R,5R,10R,11S,14S,15S,16S,18S,19S)-5-hydroxy-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2',7-dione

2.1.2 InChI

InChI=1S/C24H32O4/c1-21-6-3-12(25)11-23(21,27)16-9-13(16)19-15(21)4-7-22(2)20(19)14-10-17(14)24(22)8-5-18(26)28-24/h13-17,19-20,27H,3-11H2,1-2H3/t13-,14+,15-,16+,17-,19+,20-,21+,22-,23+,24-/m0/s1

2.1.3 InChI Key

RQANBDIXNMIXPA-DHHRPGCOSA-N

2.1.4 Canonical SMILES

CC12CCC(=O)CC1(C3CC3C4C2CCC5(C4C6CC6C57CCC(=O)O7)C)O

2.1.5 Isomeric SMILES

C[C@]12CCC(=O)C[C@]1([C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@@]57CCC(=O)O7)C)O

2.2 Other Identifiers

2.2.1 UNII

AC1T1MJ4XN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 197721-70-3

2. Ac1t1mj4xn

3. 5beta-hydroxy Drospirenone

4. (1r,2r,4r,5r,10r,11s,14s,15s,16s,18s,19s)-5-hydroxy-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2',7-dione

5. Unii-ac1t1mj4xn

6. 5

7. A-hydroxy Drospirenone

8. Ec 606-376-8

9. Dtxsid50173470

10. Zinc135617773

11. 5-hydroxy-6 Beta,7 Beta;15 Beta,16 Beta-dimethylene-3-oxo-5 Beta,17 Alpha-pregnane-21,17-carbolactone

12. Q27273859

13. Drospirenone Impurity, 5-hydroxydrospirenone- [usp Impurity]

14. 5.beta.,17.beta.-dihydroxy-6.beta.,7.beta.:15.beta.,16.beta.-dimethylene-17.alpha.-pregnan-21-carboxylic Acid, -gamma.lactone

15. Spiro(17h-dicyclopropa(6,7:15,16)cyclopenta(a)phenanthrene-17,2'(5'h)-furan)-3,5'(2h)-dione, Octadecahydro-5-hydroxy-10,13-dimethyl-, (2's,5r,6r,7r,8r,9s,10r,13s,14s,15s,16s)-

16. Spiro(17h-dicyclopropa(6,7:15,16)cyclopenta(a)phenanthrene-17,2'(5'h)-furan)-3,5'(2h)-dione, Octadecahydro-5-hydroxy-10,13-dimethyl-, (5r-(5.alpha.,6.beta.,7.beta.,8.alpha.,9.beta.,10.alpha.,13.alpha.,14.beta.,15.beta.,16.beta.,17.alpha.))-

2.4 Create Date

2007-02-10

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₂O₄
Molecular Weight	384.5 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	384.23005950 g/mol
Monoisotopic Mass	384.23005950 g/mol
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	821
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1