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159345-66-1 | 1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-β,δ,6-trihydroxy-2-methyl-8-[[(2S)-2-methyl-1-oxopentyl]oxy]-, (βR,δR,1S,2S,6S,8S,8aR)-
CAS No: 159345-66-1 Catalog No: AG001QMJ MDL No:
Product Description
Catalog Number:
AG001QMJ
Chemical Name:
1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-β,δ,6-trihydroxy-2-methyl-8-[[(2S)-2-methyl-1-oxopentyl]oxy]-, (βR,δR,1S,2S,6S,8S,8aR)-
CAS Number:
159345-66-1
Molecular Formula:
C24H38O7
Molecular Weight:
438.5543
IUPAC Name:
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
InChI:
InChI=1S/C24H38O7/c1-4-5-15(3)24(30)31-21-12-18(26)10-16-7-6-14(2)20(23(16)21)9-8-17(25)11-19(27)13-22(28)29/h6-7,10,14-15,17-21,23,25-27H,4-5,8-9,11-13H2,1-3H3,(H,28,29)/t14-,15-,17+,18+,19+,20-,21-,23-/m0/s1
InChI Key:
QARPWNSGRMMWII-SJINMKGWSA-N
SMILES:
CCC[C@@H](C(=O)O[C@H]1C[C@H](O)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)C
UNII:
N107O289NP
Properties
Complexity:
671
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
438.262g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
438.561g/mol
Monoisotopic Mass:
438.262g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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