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Also known as: 82543-16-6, 3b,5b-dihydroxy-6b,7b,15b,16b-dimethylene-5b-androst-17-one, 3beta,5-dihydroxy-6beta,7beta;15beta,16beta-dimethylene-5beta-androstan-17-one, (1r,2r,4r,5r,7s,10r,11s,14s,16s,18s,19s)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one, 6beta,7beta,15beta,16beta-dimethylene-3beta,5beta-dihydroxyandrostan-17-one, (2s,4ar,4bs,6as,7as,8as,8bs,8cr,8dr,9ar,9br)-2,9b-dihydroxy-4a,6a-dimethylhexadecahydro-1h-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthren-7(7ah)-one
Molecular Formula
C21H30O3
Molecular Weight
330.5  g/mol
InChI Key
GWUFXQIQXPASJU-VJWUOOCFSA-N

CAS 82543-16-6
1 2D Structure

CAS 82543-16-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1R,2R,4R,5R,7S,10R,11S,14S,16S,18S,19S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
2.1.2 InChI
InChI=1S/C21H30O3/c1-19-5-4-14-16(17(19)11-7-12(11)18(19)23)13-8-15(13)21(24)9-10(22)3-6-20(14,21)2/h10-17,22,24H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15+,16+,17-,19-,20+,21+/m0/s1
2.1.3 InChI Key
GWUFXQIQXPASJU-VJWUOOCFSA-N
2.1.4 Canonical SMILES
CC12CCC(CC1(C3CC3C4C2CCC5(C4C6CC6C5=O)C)O)O
2.1.5 Isomeric SMILES
C[C@]12CC[C@@H](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]6C5=O)C)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 82543-16-6

2. 3b,5b-dihydroxy-6b,7b,15b,16b-dimethylene-5b-androst-17-one

3. 3beta,5-dihydroxy-6beta,7beta;15beta,16beta-dimethylene-5beta-androstan-17-one

4. (1r,2r,4r,5r,7s,10r,11s,14s,16s,18s,19s)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one

5. 6beta,7beta,15beta,16beta-dimethylene-3beta,5beta-dihydroxyandrostan-17-one

6. (2s,4ar,4bs,6as,7as,8as,8bs,8cr,8dr,9ar,9br)-2,9b-dihydroxy-4a,6a-dimethylhexadecahydro-1h-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthren-7(7ah)-one

7. Ec 617-347-4

8. Schembl13936420

9. Mfcd09952196

10. Zinc72399748

11. Akos025311213

12. (3s,5r,6r,7r,8r,9s,10r,13s,14s,15s, 16s)-octadecahydro-3,5-dihydroxy-10,13-dimethyl-17h-dicyclopropa(6,7:15,16)cyclopenta(a)phenanthren-17-one

13. Ac-28721

14. As-13047

15. C76643

16. 543d166

17. Q-102812

18. 3?,5?-dihydroxy-6?,7?;15?,16?-dimethylene-androst-17-one

19. 6?,7?,15?,16?-dimethylene-3?,5?-dihydroxyandrostan-17-one

20. 7b-hydroxy-15b,16b-methylene-3b-pivaloyloxy-5 Androsten-17-one

21. 6

22. A,7

23. A,15

24. A,16

25. A-dimethylene-3

26. A,5

27. A-dihydroxyandrostan-17-one

28. 3beta,5-dihydroxy-6beta,7beta:15beta,16beta-dimethylene-5beta-androstane-17-one

29. 3beta,5-dihydroxy-6beta,7beta15beta,16beta-dimethylene-5beta-androstan-17-one

30. (2s,4ar,4bs,6as,7as,9as,9br,9cr,11as)-2,11a-dihydroxy-4a,6a-dimethyloctadecahydro-7h-cyclobuta[4,5]cyclopenta[1,2-a]phenanthren-7-on E

2.3 Create Date
2007-02-08
3 Chemical and Physical Properties
Molecular Weight 330.5 g/mol
Molecular Formula C21H30O3
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass330.21949481 g/mol
Monoisotopic Mass330.21949481 g/mol
Topological Polar Surface Area57.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity645
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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