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13258-78-1 | 13,17-Secoandrosta-1,4-dien-17-oic acid, 11β,13-dihydroxy-3-oxo-, δ-lactone (8CI)
CAS No: 13258-78-1 Catalog No: AG0010VO MDL No:
Product Description
Catalog Number:
AG0010VO
Chemical Name:
13,17-Secoandrosta-1,4-dien-17-oic acid, 11β,13-dihydroxy-3-oxo-, δ-lactone (8CI)
CAS Number:
13258-78-1
Molecular Formula:
C19H24O4
Molecular Weight:
316.3915
IUPAC Name:
(4aS,4bR,10aR,10bS,11S,12aS)-11-hydroxy-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione
InChI:
InChI=1S/C19H24O4/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)23-19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
InChI Key:
HRUQCNZVKJAMRO-KCZNZURUSA-N
SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CCC(=O)O2)C)C
UNII:
D1SEO2257O
NSC Number:
48013
Properties
Complexity:
633
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
316.167g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
316.397g/mol
Monoisotopic Mass:
316.167g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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