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119763-89-2 | Kaur-16-en-15-one, 1,7,11-tris(acetyloxy)-3,6-dihydroxy-, (1α,3β,6α,7β,11β)-
CAS No: 119763-89-2 Catalog No: AG000PLE MDL No:
Product Description
Catalog Number:
AG000PLE
Chemical Name:
Kaur-16-en-15-one, 1,7,11-tris(acetyloxy)-3,6-dihydroxy-, (1α,3β,6α,7β,11β)-
CAS Number:
119763-89-2
Molecular Formula:
C2H6AlCl
Molecular Weight:
92.5036
IUPAC Name:
[(2R,4R,6S,11S)-2,8-diacetyloxy-3,6-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
InChI:
InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15?,16-,17-,18?,19?,20?,21+,23-,25?,26?/m0/s1
InChI Key:
QTLPNFQMZWBMDF-QWOINNSUSA-N
SMILES:
[Al+2]Cl.[CH3-].[CH3-]
NSC Number:
658829
Properties
Complexity:
985
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
492.236g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
492.565g/mol
Monoisotopic Mass:
492.236g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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