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26000-16-8 | Aconitane-4-methanol, 20-ethyl-1,6,14,16-tetramethoxy-7,8-[methylenebis(oxy)]-, 4-[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoate], (1α,6β,14α,16β)-
CAS No: 26000-16-8 Catalog No: AG002RDG MDL No:
Product Description
Catalog Number:
AG002RDG
Chemical Name:
Aconitane-4-methanol, 20-ethyl-1,6,14,16-tetramethoxy-7,8-[methylenebis(oxy)]-, 4-[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoate], (1α,6β,14α,16β)-
CAS Number:
26000-16-8
Molecular Formula:
C14H22O3
Molecular Weight:
238.3227
IUPAC Name:
[(1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
InChI:
InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1
InChI Key:
KOWWOODYPWDWOJ-LVBPXUMQSA-N
SMILES:
C=CCCCCCCCCC1CC(=O)OC1=O
Properties
Complexity:
1430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
12
Defined Bond Stereocenter Count:
0
Exact Mass:
694.347g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
694.822g/mol
Monoisotopic Mass:
694.347g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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