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14226-48-3 | 13,17-Secoandrosta-1,4-dien-17-oic acid, 13-hydroxy-3,15-dioxo-, δ-lactone (8CI)
CAS No: 14226-48-3 Catalog No: AG001I2K MDL No:
Product Description
Catalog Number:
AG001I2K
Chemical Name:
13,17-Secoandrosta-1,4-dien-17-oic acid, 13-hydroxy-3,15-dioxo-, δ-lactone (8CI)
CAS Number:
14226-48-3
Molecular Formula:
C19H22O4
Molecular Weight:
314.3756
IUPAC Name:
(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4b,5,6,10b,11,12-hexahydro-4aH-naphtho[2,1-f]chromene-2,4,8-trione
InChI:
InChI=1S/C19H22O4/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)17(13)15(21)10-16(22)23-19/h5,7,9,13-14,17H,3-4,6,8,10H2,1-2H3/t13-,14+,17-,18+,19+/m1/s1
InChI Key:
POERFOLAPPTRPS-AJVNXVRISA-N
SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C(=O)CC(=O)O2)C)C
NSC Number:
69538
Properties
Complexity:
673
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
314.152g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
314.381g/mol
Monoisotopic Mass:
314.152g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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