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14884-92-5 | Ergosta-5,7,22-trien-3-ol, 3-(hydrogen butanedioate), (3β,22E)-
CAS No: 14884-92-5 Catalog No: AG001L90 MDL No:
Product Description
Catalog Number:
AG001L90
Chemical Name:
Ergosta-5,7,22-trien-3-ol, 3-(hydrogen butanedioate), (3β,22E)-
CAS Number:
14884-92-5
Molecular Formula:
C32H48O4
Molecular Weight:
496.7211
IUPAC Name:
4-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
InChI:
InChI=1S/C32H48O4/c1-20(2)21(3)7-8-22(4)26-11-12-27-25-10-9-23-19-24(36-30(35)14-13-29(33)34)15-17-31(23,5)28(25)16-18-32(26,27)6/h7-10,20-22,24,26-28H,11-19H2,1-6H3,(H,33,34)/b8-7+
InChI Key:
DGRKFKQXESLUJC-BQYQJAHWSA-N
SMILES:
OC(=O)CCC(=O)OC1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](C=C[C@@H](C(C)C)C)C)C)C1)C
NSC Number:
120043
Properties
Complexity:
942
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
496.355g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
496.732g/mol
Monoisotopic Mass:
496.355g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
8
Undefined Bond Stereocenter Count:
0
XLogP3:
7.4
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