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1165-38-4 | 1H-Benz[e]indene-6,7-diacetic acid, dodecahydro-3a,6-dimethyl-3-oxo-, (3aS,5aS,6S,7S,9aR,9bS)-
CAS No: 1165-38-4 Catalog No: AG000CNO MDL No:
Product Description
Catalog Number:
AG000CNO
Chemical Name:
1H-Benz[e]indene-6,7-diacetic acid, dodecahydro-3a,6-dimethyl-3-oxo-, (3aS,5aS,6S,7S,9aR,9bS)-
CAS Number:
1165-38-4
Molecular Formula:
C19H28O5
Molecular Weight:
336.4226
IUPAC Name:
2-[(3aS,5aS,6S,7S,9aR,9bS)-6-(carboxymethyl)-3a,6-dimethyl-3-oxo-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetic acid
InChI:
InChI=1S/C19H28O5/c1-18-8-7-14-12(13(18)5-6-15(18)20)4-3-11(9-16(21)22)19(14,2)10-17(23)24/h11-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,13-,14-,18-,19-/m0/s1
InChI Key:
CEUQHWSIXGFNGI-GHJQBBOJSA-N
SMILES:
OC(=O)C[C@@]1(C)[C@@H](CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1=O)C)CC(=O)O
Properties
Complexity:
570
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
336.194g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
336.428g/mol
Monoisotopic Mass:
336.194g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
91.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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