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1508-95-8 | (6ar,6bs,8ar,9r,11as,11bs)-6a,8a-dimethyl-9-[(2r)-6-methylheptan-2-yl]-1,2,3,5,6,6a,6b,7,8,8a,9,10,11,11a,11b,12-hexadecahydroindeno[5,4-f]pyrimido[1,2-a]quinoline
CAS No: 1508-95-8 Catalog No: AG007X8I MDL No:
Product Description
Catalog Number:
AG007X8I
Chemical Name:
(6ar,6bs,8ar,9r,11as,11bs)-6a,8a-dimethyl-9-[(2r)-6-methylheptan-2-yl]-1,2,3,5,6,6a,6b,7,8,8a,9,10,11,11a,11b,12-hexadecahydroindeno[5,4-f]pyrimido[1,2-a]quinoline
CAS Number:
1508-95-8
Molecular Formula:
C29H48N2
Molecular Weight:
424.7048
IUPAC Name:
(1R,2S,5R,6R,9S,10S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-12,18-diene
InChI:
InChI=1S/C29H48N2/c1-20(2)8-6-9-21(3)23-11-12-24-22-10-13-26-29(5,25(22)14-16-28(23,24)4)17-15-27-30-18-7-19-31(26)27/h13,20-25H,6-12,14-19H2,1-5H3/t21-,22+,23-,24+,25+,28-,29-/m1/s1
InChI Key:
GADHUERTDPPUEB-CMKWDTBOSA-N
SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC1=NCCCN21)C)C
NSC Number:
65681
Properties
Complexity:
735
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
424.382g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
424.717g/mol
Monoisotopic Mass:
424.382g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
15.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8
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