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Home> Encyclopedia > Hot Product Listed 5   > 5H-Dibenz[b,f]azepine,5-[3-(4-methoxy-4-phenyl-1-piperidinyl)propyl]-, hydrochloride (1:1)
114451-31-9 structure

5H-Dibenz[b,f]azepine,5-[3-(4-methoxy-4-phenyl-1-piperidinyl)propyl]-, hydrochloride (1:1)

Iupac Name:(2E,4E,6E)-7-[(2R,3R)-5-[(2S,4E,6E)-8-[[2-[(2R,3R,4R,6S)-2,
4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,
3-dienyl]-3-(2-phenylacetyl)oxyoxan-2-yl]-3-[(2S,4R,6R)-5-[(2S,4S,5R,
6R)-5-[(2R,4R,5S,
6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-
yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]amino]-3-methoxy-4-
methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
CAS No.:114451-31-9
Molecular Weight:1226.4439
Molecular Formula:C20H17CLN4O5S (isomer)
Names and Identifiers
Synonyms

11-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]benzo[b][1]benzazepine hydrochloride 2-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]-2-azatricyclo[9.4.0.0(3),?]pentadeca-1(11),3,5,7,9,12,14-heptaene hydrochloride 5-[3-(4-methoxy-4-phenylpiperidin-1-yl)propyl]-5h-dibenzo[b,f]azepine hydrochloride(1:1) 5h-dibenz(b,f)azepine, 5-(3-(4-methoxy-4-phenylpiperidino)propyl)-, hydrochloride, hydrate (2:2:1) 5H-Dibenz[b,f]azepine, 5-[3-(4-methoxy-4-phenylpiperidino)propyl]-,monohydrochloride (8CI) 5H-Dibenz[b,f]azepine,5-[3-(4-methoxy-4-phenyl-1-piperidinyl)propyl]-, monohydrochloride (9CI) AC1L4UZI AC1Q3DPI CTK4F7881 DTXSID40181024 LS-60493

Inchi
InChI=1/C65H95NO21/c1-13-14-18-29-51-64(7,8)61(72)62(84-53(70)32-43-26-19-17-20-27-43)65(74,87-51)44(63(73)66-31-24-23-25-38(2)58(78-12)39(3)47-33-45(67)46(83-47)28-21-15-16-22-30-52(68)69)37-79-54-35-49(76-10)59(41(5)81-54)86-56-36-50(77-11)60(42(6)82-56)85-55-34-48(75-9)57(71)40(4)80-55/h13-30,39-42,44-51,54-62,67,71-72,74H,31-37H2,1-12H3,(H,66,73)(H,68,69)/b14-13-,16-15+,24-23+,28-21+,29-18+,30-22+,38-25+/t39-,40+,41+,42+,44?,45+,46+,47?,48+,49+,50-,51-,54+,55+,56-,57-,58?,59?,60+,61-,62+,65+/m0/s1
Canonical Smiles
CC=CC=CC1C(C(C(C(O1)(C(COC2CC(C(C(O2)C)OC3CC(C(C(O3)C)OC4CC(C(C(O4)C)O)OC)OC)OC)C(=O)NCC=CC=C(C)C(C(C)C5CC(C(O5)C=CC=CC=CC(=O)O)O)OC)O)OC(=O)CC6=CC=CC=C6)O)(C)C
Isomers Smiles
C/C=C\C=C\[C@H]1C([C@H]([C@H]([C@](O1)(C(CO[C@@H]2C[C@H](C([C@H](O2)C)O
[C@H]3C[C@@H]([C@@H]([C@H](O3)C)O[C@@H]4C[C@H]([C@H]([C@H](O4)C)O)OC)OC)
OC)C(=O)NC/C=C/C=C(\C)/C([C@@H](C)C5C[C@H]([C@H](O5)/C=C/C=C/C=C/C(=O)O)
O)OC)O)OC(=O)CC6=CC=CC=C6)O)(C)C
Properties
Density
1.242
Boiling Point
201.6°C at 760 mmHg
Vapour
0mmHg at 25°C
Refractive Index
1.577
Computational chemical data
  • Molecular Weight:1226.4439g/mol
  • Molecular Formula:C20H17CLN4O5S
  • Exact Mass:1225.639659
  • Monoisotopic Mass:1225.639659
  • Complexity:2370
  • Rotatable Bond Count:29
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:21
  • Topological Polar Surface Area:284
  • Heavy Atom Count:87
  • Defined Atom Stereocenter Count:18
  • Undefined Atom Stereocenter Count:4
  • Defined Bond Stereocenter Count:7
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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