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114577-01-4 | Pregn-4-ene-21-carboxylic acid, 6,7-epoxy-17-hydroxy-3-oxo-, γ-lactone, (6α,7α,17α)-
CAS No: 114577-01-4 Catalog No: AG000EQG MDL No:
Product Description
Catalog Number:
AG000EQG
Chemical Name:
Pregn-4-ene-21-carboxylic acid, 6,7-epoxy-17-hydroxy-3-oxo-, γ-lactone, (6α,7α,17α)-
CAS Number:
114577-01-4
Molecular Formula:
C22H28O4
Molecular Weight:
356.4553
IUPAC Name:
(1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-15,5'-oxolane]-2',7-dione
InChI:
InChI=1S/C22H28O4/c1-20-7-3-12(23)11-15(20)18-19(25-18)17-13(20)4-8-21(2)14(17)5-9-22(21)10-6-16(24)26-22/h11,13-14,17-19H,3-10H2,1-2H3/t13-,14-,17+,18+,19-,20+,21-,22+/m0/s1
InChI Key:
FSIPNQUJIAOSNJ-VRQGMAQHSA-N
SMILES:
O=C1CC[C@]2(C(=C1)[C@H]1O[C@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)C
Properties
Complexity:
755
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
356.199g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
356.462g/mol
Monoisotopic Mass:
356.199g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
55.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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