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Home > Indoles and Oxindole > 99414-62-7
99414-62-7 | (2s,5s)-5-(hydroxymethyl)-1-methyl-8-octyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one
CAS No: 99414-62-7 Catalog No: AG006O8G MDL No:
Product Description
Catalog Number:
AG006O8G
Chemical Name:
(2s,5s)-5-(hydroxymethyl)-1-methyl-8-octyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one
CAS Number:
99414-62-7
Molecular Formula:
C25H39N3O2
Molecular Weight:
413.5961
IUPAC Name:
(10S,13S)-13-(hydroxymethyl)-9-methyl-3-octyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
InChI:
InChI=1S/C25H39N3O2/c1-5-6-7-8-9-10-14-28-16-19-15-20(17-29)26-25(30)24(18(2)3)27(4)21-12-11-13-22(28)23(19)21/h11-13,16,18,20,24,29H,5-10,14-15,17H2,1-4H3,(H,26,30)/t20-,24-/m0/s1
InChI Key:
QBOHOXRWZRGCNP-RDPSFJRHSA-N
SMILES:
CCCCCCCCn1cc2c3c1cccc3N(C)[C@H](C(=O)N[C@@H](C2)CO)C(C)C
Properties
Complexity:
541
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
413.304g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
413.606g/mol
Monoisotopic Mass:
413.304g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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