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Home Other Building Blocks (6aR,6bS,8aS,8bS,9aR,10aS,10bR)-8b-acetyl-6a,8a-dimethyl-5,6,6a,6b,7,8,8a,8b,9a,10,10a,10b-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]oxiren-4(2H)-one

(6aR,6bS,8aS,8bS,9aR,10aS,10bR)-8b-acetyl-6a,8a-dimethyl-5,6,6a,6b,7,8,8a,8b,9a,10,10a,10b-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]oxiren-4(2H)-one

CAS No.:
1097-51-4
Catalog Number:
AG003DVH
Molecular Formula:
C21H28O3
Molecular Weight:
328.4452
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Product Description
Catalog Number:
AG003DVH
Chemical Name:
(6aR,6bS,8aS,8bS,9aR,10aS,10bR)-8b-acetyl-6a,8a-dimethyl-5,6,6a,6b,7,8,8a,8b,9a,10,10a,10b-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]oxiren-4(2H)-one
CAS Number:
1097-51-4
Molecular Formula:
C21H28O3
Molecular Weight:
328.4452
MDL Number:
MFCD00055948
IUPAC Name:
(1R,2S,4R,6S,7S,10S,11R)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one
InChI:
InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
InChI Key:
LHNVKVKZPHUYQO-SRWWVFQWSA-N
SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(O1)C(=O)C)C)C
EC Number:
214-147-5
UNII:
F2DR02G069
NSC Number:
18315
Properties
Complexity:
679  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
7  
Defined Bond Stereocenter Count:
0
Exact Mass:
328.204g/mol
Formal Charge:
0
Heavy Atom Count:
24  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
328.452g/mol
Monoisotopic Mass:
328.204g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
46.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  
Literature
Title Journal
Screening of 397 chemicals and development of a quantitative structure--activity relationship model for androgen receptor antagonism. Chemical research in toxicology 20080401
Effects of environmentally encountered epoxides on mouse liver epoxide-metabolizing enzymes. Biochemical pharmacology 19910601
Properties