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15911-81-6 | Carbamic acid, N-[2-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl]-2-oxoethyl]-, 1,1-dimethylethyl ester
CAS No: 15911-81-6 Catalog No: AG001QI6 MDL No:
Product Description
Catalog Number:
AG001QI6
Chemical Name:
Carbamic acid, N-[2-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl]-2-oxoethyl]-, 1,1-dimethylethyl ester
CAS Number:
15911-81-6
Molecular Formula:
C36H51N3O7
Molecular Weight:
637.8060
IUPAC Name:
tert-butyl N-[2-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate
InChI:
InChI=1S/C36H51N3O7/c1-9-22-21-38-12-10-23-16-30(42-5)32(44-7)18-26(23)28(38)14-25(22)15-29-27-19-33(45-8)31(43-6)17-24(27)11-13-39(29)34(40)20-37-35(41)46-36(2,3)4/h16-19,22,25,28-29H,9-15,20-21H2,1-8H3,(H,37,41)
InChI Key:
AVDIGXKFDNTSGD-UHFFFAOYSA-N
SMILES:
CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1N(CCc2c1cc(OC)c(c2)OC)C(=O)CNC(=O)OC(C)(C)C)cc(c(c3)OC)OC
NSC Number:
113238
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
637.373g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
637.818g/mol
Monoisotopic Mass:
637.373g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
98.8A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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