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Home> Hot Product Listed 1   > 15H-10,15a-Methano-2H,5H,6H,9H-4a,5a,14a-triazabenzo[5,6]cyclooct[1,2,3-de]anthracene,tetradecahydro...
1401-55-4 structure

15H-10,15a-Methano-2H,5H,6H,9H-4a,5a,14a-triazabenzo[5,6]cyclooct[1,2,3-de]anthracene,tetradecahydro-, (8aS,8bR,10S,10aR,15aR,15bR)- (9CI)

CAS No.:1401-55-4
Molecular Weight:1701.2
Molecular Formula:C51H52N6O6.2CL (isomer)
Names and Identifiers
Synonyms

(-)-Homoormosanine (-)-jamine (1r,2r,13s,15r,16r,23r)-7,9,21-triazahexacyclo[11.9.1.1(1),(1)?.0(2),?.0?,(2)(3).0(1)?,(2)(1)]tetracosane [8aS-(8aa,8bb,10b,10aa,15ab,15ba)]-Tetradecahydro-15H-10,15a-methano-2H,5H,6H,9H-4a,5a,14a-triazabenzo[5,6]cyclooct[1,2,3-de]anthracene 15H-10,15a-Methano-2H,5H,6H,9H-4a,5a,14a-triazabenzo[5,6]cyclooct[1,2,3-de]anthracene,tetradecahydro-, [8aS-(8aa,8bb,10b,10aa,15ab,15ba)]- AC1L9DQ5 C10768 CHEBI:6081 DTXSID40332019 homoormosanine Homoormosanine(7CI,8CI) jamine PL012078

Inchi
InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1
InChkey
LRBQNJMCXXYXIU-PPKXGCFTSA-N
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O
Isomers Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[C@H]([C@@H](
[C@H]([C@@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=
O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC
(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)
O)O)O)O)O
Properties
Density
1.92
Melting Point
218 °C(lit.)
Refractive Index
1.7040 (estimate)
HS Code
32019090
Safety and Handling
Risk Statements
40-62-63-68-36/37/38-52/53
Safety Statements
24/25-36-26-36/37/39-22-61
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:1701.2g/mol
  • Molecular Formula:C51H52N6O6.2CL
  • Compound Is Canonicalized:False
  • Exact Mass:1700.173
  • Monoisotopic Mass:1700.173
  • Complexity:3570
  • Rotatable Bond Count:31
  • Hydrogen Bond Donor Count:25
  • Hydrogen Bond Acceptor Count:46
  • Topological Polar Surface Area:778A^2
  • Heavy Atom Count:122
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0YMGDAAAAAAABVAAAGgAACAAADBSwmAMwDoAABgCI AiDSCAACCAAkIAAAiAEGiMgdJzKGNRqieyOlwBUPuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAA AA==
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