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77522-86-2 | Ethanone, 1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1,8-dihydroxy-10a,12a-dimethyl-1-chrysenyl]- (9CI)
CAS No: 77522-86-2 Catalog No: AG005H3L MDL No:
Product Description
Catalog Number:
AG005H3L
Chemical Name:
Ethanone, 1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1,8-dihydroxy-10a,12a-dimethyl-1-chrysenyl]- (9CI)
CAS Number:
77522-86-2
Molecular Formula:
C22H34O3
Molecular Weight:
346.5036
IUPAC Name:
1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone
InChI:
InChI=1S/C22H34O3/c1-14(23)22(25)10-4-5-19-17-7-6-15-13-16(24)8-11-20(15,2)18(17)9-12-21(19,22)3/h6,16-19,24-25H,4-5,7-13H2,1-3H3/t16-,17+,18-,19-,20-,21-,22-/m0/s1
InChI Key:
QBNQGIWYOQJMHJ-YRCTWBNTSA-N
SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC[C@]2(O)C(=O)C)C)C1)C
EC Number:
278-709-1
Properties
Complexity:
610
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
346.251g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
346.511g/mol
Monoisotopic Mass:
346.251g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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