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179388-53-5 | 1,3-Benzenedicarboxaldehyde, 5-[(1S)-1-[(1S,4aS,6R,8aS)-decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-
CAS No: 179388-53-5 Catalog No: AG0026YQ MDL No:MFCD20261027
Product Description
Catalog Number:
AG0026YQ
Chemical Name:
1,3-Benzenedicarboxaldehyde, 5-[(1S)-1-[(1S,4aS,6R,8aS)-decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-
CAS Number:
179388-53-5
Molecular Formula:
C28H40O6
Molecular Weight:
472.6136
MDL Number:
MFCD20261027
IUPAC Name:
5-[(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
InChI:
InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3/t17-,18+,21+,22+,28+/m1/s1
InChI Key:
OOAOETHJYYAVCC-GNLPDQNGSA-N
SMILES:
O=Cc1c(O)c([C@H]([C@@H]2CCC(=C)[C@H]3[C@@]2(C)CC[C@H](C3)C(O)(C)C)CC(C)C)c(c(c1O)C=O)O
Properties
Complexity:
740
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
472.282g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
472.622g/mol
Monoisotopic Mass:
472.282g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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