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176520-13-1 | 3-Pyridinecarboxylic acid, 4-[2-(2,5-dihydro-5-oxo-3-furanyl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydro-3-hydroxy-3,4,8,8a-tetramethyl-1,2-naphthalenediyl ester, [1R-[1α,2β,3β,4β(E),4aβ,8aα]]- (9CI)
CAS No: 176520-13-1 Catalog No: AG0024Q3 MDL No:MFCD17214881
Product Description
Catalog Number:
AG0024Q3
Chemical Name:
3-Pyridinecarboxylic acid, 4-[2-(2,5-dihydro-5-oxo-3-furanyl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydro-3-hydroxy-3,4,8,8a-tetramethyl-1,2-naphthalenediyl ester, [1R-[1α,2β,3β,4β(E),4aβ,8aα]]- (9CI)
CAS Number:
176520-13-1
MDL Number:
MFCD17214881
IUPAC Name:
[(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
InChI:
InChI=1S/C32H34N2O7/c1-20-8-5-11-24-30(2,13-12-21-16-25(35)39-19-21)32(4,38)27(41-29(37)23-10-7-15-34-18-23)26(31(20,24)3)40-28(36)22-9-6-14-33-17-22/h6-10,12-18,24,26-27,38H,5,11,19H2,1-4H3/b13-12+/t24-,26+,27+,30-,31+,32+/m1/s1
InChI Key:
CFCKNUOZCOKYOO-JUJIBZTHSA-N
Properties
Complexity:
1150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
1
Exact Mass:
558.237g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
558.631g/mol
Monoisotopic Mass:
558.237g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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