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131984-82-2 | Urs-12-en-28-oic acid, 3,6,19-trihydroxy-23-oxo-, (3β,4α,6β)-
CAS No: 131984-82-2 Catalog No: AG00100Z MDL No:MFCD20274896
Product Description
Catalog Number:
AG00100Z
Chemical Name:
Urs-12-en-28-oic acid, 3,6,19-trihydroxy-23-oxo-, (3β,4α,6β)-
CAS Number:
131984-82-2
MDL Number:
MFCD20274896
IUPAC Name:
(1R,2R,4aS,6aR,6aS,6bR,8R,8aR,9S,10S,12aR,14bS)-9-formyl-1,8,10-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
InChI:
InChI=1S/C30H46O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,16-17,19-23,32-33,36H,8-15H2,1-6H3,(H,34,35)/t17-,19-,20-,21+,22-,23-,25-,26-,27-,28-,29-,30+/m1/s1
InChI Key:
NBJMEEGTJUXGLI-UHVFENMYSA-N
Properties
Complexity:
1010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
12
Defined Bond Stereocenter Count:
0
Exact Mass:
502.329g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
502.692g/mol
Monoisotopic Mass:
502.329g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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