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86562-07-4 | Chol-5-en-22-yne-3,20-diol,(3b)- (9CI)
CAS No: 86562-07-4 Catalog No: AG004LFR MDL No:
Product Description
Catalog Number:
AG004LFR
Chemical Name:
Chol-5-en-22-yne-3,20-diol,(3b)- (9CI)
CAS Number:
86562-07-4
Molecular Formula:
C24H36O2
Molecular Weight:
356.5414
IUPAC Name:
(8S,9S,10R,13S,14S,17S)-17-(2-hydroxypent-3-yn-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI:
InChI=1S/C24H36O2/c1-5-12-24(4,26)21-9-8-19-18-7-6-16-15-17(25)10-13-22(16,2)20(18)11-14-23(19,21)3/h6,17-21,25-26H,7-11,13-15H2,1-4H3/t17?,18-,19-,20-,21-,22-,23-,24?/m0/s1
InChI Key:
DHUMPSYBGWWJTC-JKRBIPSASA-N
SMILES:
CC#CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)O)(O)C
Properties
Complexity:
681
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
356.272g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
356.55g/mol
Monoisotopic Mass:
356.272g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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