CAS 82543-15-5

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Also known as: 82543-15-5, 3beta,5-dihydroxy-15beta,16beta-methylene-5beta-androst-6-en-17-one, (3b,5b,15a,16a)-15,16-dihydro-3,5-dihydroxy-3'h-cycloprop[15,16]androsta-6,15-dien-17-one, 3beta,5beta-dihydroxy-15beta,16beta-methylene-androst-6-en-17-one, 3'h-cycloprop[15,16]androsta-6,15-dien-17-one,15,16-dihydro-3,5-dihydroxy-, (3b,5b,15a,16a)-, (1r,2s,3s,5s,7s,10s,11r,14s,16r)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one

Molecular Formula

C₂₀H₂₈O₃

Molecular Weight

316.4 g/mol

InChI Key

IYCDFUCBUZDDIU-MBYPHNFESA-N

1 2D Structure

CAS 82543-15-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S,3S,5S,7S,10S,11R,14S,16R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one

2.1.2 InChI

InChI=1S/C20H28O3/c1-18-6-5-15-12(16(18)13-9-14(13)17(18)22)4-8-20(23)10-11(21)3-7-19(15,20)2/h4,8,11-16,21,23H,3,5-7,9-10H2,1-2H3/t11-,12+,13+,14-,15-,16+,18-,19+,20-/m0/s1

2.1.3 InChI Key

IYCDFUCBUZDDIU-MBYPHNFESA-N

2.1.4 Canonical SMILES

CC12CCC(CC1(C=CC3C2CCC4(C3C5CC5C4=O)C)O)O

2.1.5 Isomeric SMILES

C[C@]12CC[C@@H](C[C@]1(C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@@H]5C[C@@H]5C4=O)C)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 82543-15-5

2. 3beta,5-dihydroxy-15beta,16beta-methylene-5beta-androst-6-en-17-one

3. (3b,5b,15a,16a)-15,16-dihydro-3,5-dihydroxy-3'h-cycloprop[15,16]androsta-6,15-dien-17-one

4. 3beta,5beta-dihydroxy-15beta,16beta-methylene-androst-6-en-17-one

5. 3'h-cycloprop[15,16]androsta-6,15-dien-17-one,15,16-dihydro-3,5-dihydroxy-, (3b,5b,15a,16a)-

6. (1r,2s,3s,5s,7s,10s,11r,14s,16r)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one

7. 3,5-dihydroxy-15,16-methylene-androst-6-en-17-one

8. 3

9. A,5

10. A-dihydroxy-15

11. A,16

12. A-methylene-androst-6-en-17-one

13. Ec 617-346-9

14. Schembl856974

15. 3beta,5beta-dihydroxy-15alpha,16alpha-methylene-androst-6-en-17-one

16. Dtxsid60517427

17. Mfcd12407189

18. Zinc71257217

19. (2s,4ar,4bs,6as,7as,8as,8bs,10ar)-2,10a-dihydroxy-4a,6a-dimethyl-2,3,4,4a,4b,5,6,6a,7a,8,8a,8b,8c,10a-tetradecahydrocyclopropa[4,5]cyclopenta[1,2-a]phenanthren-7(1h)-one

20. Ac-28720

21. Ds-14178

22. Cs-0158287

23. D95108

24. 2-(4-(4-nitrophenoxy)phenyl)aceticacid

25. 543d155

26. A864390

27. Q-102811

28. 3 ,5 -dihydroxy-15 ,16 -methylene-androst-6-en-17-one

29. 3?,5?-dihydroxy-15?,16?-methylene-5 ?-androst-6-en-17-one

30. 3beta,5beta-dihydroxy-15beta,16beta-methyleneandrost-6-en-17-one

31. 3beta,5-dihydroxy-15beta,16beta-methylen-5beta-androst-6-en-17-one

32. 3i(2),5i(2)-dihydroxy-15i(2),16i(2)-methylene-androst-6-en-17-one

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₈O₃
Molecular Weight	316.4 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	316.20384475 g/mol
Monoisotopic Mass	316.20384475 g/mol
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	612
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1