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1510-21-0 | Cholest-5-en-3-ol (3β)-, 3-(hydrogen butanedioate)
CAS No: 1510-21-0 Catalog No: AG001N0N MDL No:MFCD00037705
Product Description
Catalog Number:
AG001N0N
Chemical Name:
Cholest-5-en-3-ol (3β)-, 3-(hydrogen butanedioate)
CAS Number:
1510-21-0
Molecular Formula:
C31H50O4
Molecular Weight:
486.7263
MDL Number:
MFCD00037705
IUPAC Name:
4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
InChI:
InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChI Key:
WLNARFZDISHUGS-MIXBDBMTSA-N
SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)CCC(=O)O)C)C
EC Number:
216-148-6
UNII:
T3J4KS4201
Properties
Complexity:
815
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
486.371g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
486.737g/mol
Monoisotopic Mass:
486.371g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.5
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