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124591-85-1 | Spiro[2H-1-benzopyran-2,2'-[2H]indole]-8-carboxylic acid, 1',3'-dihydro-3',3'-dimethyl-1'-octadecyl-
CAS No: 124591-85-1 Catalog No: AG000MG8 MDL No:
Product Description
Catalog Number:
AG000MG8
Chemical Name:
Spiro[2H-1-benzopyran-2,2'-[2H]indole]-8-carboxylic acid, 1',3'-dihydro-3',3'-dimethyl-1'-octadecyl-
CAS Number:
124591-85-1
Molecular Formula:
C37H53NO3
Molecular Weight:
559.8216
IUPAC Name:
3',3'-dimethyl-1'-octadecylspiro[chromene-2,2'-indole]-8-carboxylic acid
InChI:
InChI=1S/C37H53NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-38-33-26-20-19-25-32(33)36(2,3)37(38)28-27-30-23-22-24-31(35(39)40)34(30)41-37/h19-20,22-28H,4-18,21,29H2,1-3H3,(H,39,40)
InChI Key:
UZZDXYDHLHESFQ-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCN1c2ccccc2C(C21C=Cc1c(O2)c(ccc1)C(=O)O)(C)C
Properties
Complexity:
808
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
559.403g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
559.835g/mol
Monoisotopic Mass:
559.403g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
13.3
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