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179603-47-5 | 1,3-Benzenedicarboxaldehyde, 5-[(1S)-1-[(1S,4R,4aR,6R,8aS)-decahydro-4-hydroxy-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-
CAS No: 179603-47-5 Catalog No: AG002751 MDL No:MFCD20261071
Product Description
Catalog Number:
AG002751
Chemical Name:
1,3-Benzenedicarboxaldehyde, 5-[(1S)-1-[(1S,4R,4aR,6R,8aS)-decahydro-4-hydroxy-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-
CAS Number:
179603-47-5
Molecular Formula:
C28H42O7
Molecular Weight:
490.6289
MDL Number:
MFCD20261071
IUPAC Name:
5-[(1S)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
InChI:
InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16-,17+,20+,21-,27+,28-/m1/s1
InChI Key:
PXQFFMATXFLUPK-CHKSIUCGSA-N
SMILES:
O=Cc1c(O)c([C@H]([C@@H]2CC[C@@]([C@H]3[C@@]2(C)CC[C@H](C3)C(O)(C)C)(C)O)CC(C)C)c(c(c1O)C=O)O
Properties
Complexity:
746
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
490.293g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
490.637g/mol
Monoisotopic Mass:
490.293g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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