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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

CAS 82543-15-5
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 Weight 316.4 g/mol
Molecular Formula C20H28O3
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass316.20384475 g/mol
Monoisotopic Mass316.20384475 g/mol
Topological Polar Surface Area57.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity612
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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