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79367-52-5 | 1,2,3-Propanetricarboxylicacid,1-[(1S,3S,9R,10S,12S)-13-amino-9,10,12-trihydroxy-1-[(1R,2R)-1-hydroxy-2-methylbutyl]-3-methyltridecyl]ester, (2R)-
CAS No: 79367-52-5 Catalog No: AG005KA5 MDL No:
Product Description
Catalog Number:
AG005KA5
Chemical Name:
1,2,3-Propanetricarboxylicacid,1-[(1S,3S,9R,10S,12S)-13-amino-9,10,12-trihydroxy-1-[(1R,2R)-1-hydroxy-2-methylbutyl]-3-methyltridecyl]ester, (2R)-
CAS Number:
79367-52-5
Molecular Formula:
C25H47NO10
Molecular Weight:
521.6414
IUPAC Name:
(2R)-2-[2-[(3R,4R,5S,7S,13R,14S,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid
InChI:
InChI=1S/C25H47NO10/c1-4-16(3)24(33)21(36-23(32)12-17(25(34)35)11-22(30)31)10-15(2)8-6-5-7-9-19(28)20(29)13-18(27)14-26/h15-21,24,27-29,33H,4-14,26H2,1-3H3,(H,30,31)(H,34,35)/t15-,16+,17+,18-,19+,20-,21-,24+/m0/s1
InChI Key:
YKGILJZVMMTMQS-YIEPZGSCSA-N
SMILES:
NC[C@H](C[C@@H]([C@@H](CCCCC[C@@H](CC(C([C@H](C(=O)O)CC(=O)O)C(=O)O)[C@@H]([C@@H](CC)C)O)C)O)O)O
Properties
Complexity:
646
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
521.32g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
521.648g/mol
Monoisotopic Mass:
521.32g/mol
Rotatable Bond Count:
22
Topological Polar Surface Area:
208A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1
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