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124325-94-6 | Benzo[1,2-b:4,3-b']dipyrrole-2-carboxylic acid, 8-(bromomethyl)-1,2,3,6,7,8-hexahydro-4-hydroxy-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-, methyl ester, (2R,8S)-
CAS No: 124325-94-6 Catalog No: AG000LUG MDL No:
Product Description
Catalog Number:
AG000LUG
Chemical Name:
Benzo[1,2-b:4,3-b']dipyrrole-2-carboxylic acid, 8-(bromomethyl)-1,2,3,6,7,8-hexahydro-4-hydroxy-2-methyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-, methyl ester, (2R,8S)-
CAS Number:
124325-94-6
Molecular Formula:
C26H26BrN3O8
Molecular Weight:
588.4039
IUPAC Name:
methyl (2R,8S)-8-(bromomethyl)-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
InChI:
InChI=1S/C26H26BrN3O8/c1-26(25(34)38-5)23(32)18-17-12(9-27)10-30(14(17)8-15(31)20(18)29-26)24(33)13-6-11-7-16(35-2)21(36-3)22(37-4)19(11)28-13/h6-8,12,28-29,31H,9-10H2,1-5H3/t12-,26-/m1/s1
InChI Key:
UQPQXFUURNIVNJ-MZHQLVBMSA-N
SMILES:
BrC[C@@H]1CN(c2c1c1c(c(c2)O)N[C@@](C1=O)(C)C(=O)OC)C(=O)c1cc2c([nH]1)c(OC)c(c(c2)OC)OC
Properties
Complexity:
956
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
587.09g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
588.411g/mol
Monoisotopic Mass:
587.09g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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