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Home> Hot Product Listed M   > MOLPORT-003-753-877
3489-06-3 structure

MOLPORT-003-753-877

Iupac Name:methyl (1S,4aS,5aR,6S,10aS)-6'-methoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
CAS No.:3489-06-3
Molecular Weight:398.459
Molecular Formula:C9H9CLO (isomer)
Names and Identifiers
Synonyms

AK330369 AKOS000441574 AKOS017410988 BS-4233 HTS000266

Inchi
InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-5-4-13(27-2)8-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,14-,15-,19+,22-/m0/s1
InChkey
SRKHGHLMEDVZRX-PNGOUSOWSA-N
Canonical Smiles
CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=C(C=C(C=C5)OC)NC4=O
Isomers Smiles
C[C@H]1[C@@H]2CN3CC[C@@]4([C@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=C(C=C(C=C5)OC)
NC4=O
Properties
Refractive Index
1.625
Computational chemical data
  • Molecular Weight:398.459g/mol
  • Molecular Formula:C9H9CLO
  • Compound Is Canonicalized:True
  • Exact Mass:398.184
  • Monoisotopic Mass:398.184
  • Complexity:739
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:77.1A^2
  • Heavy Atom Count:29
  • 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: AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAA8QIAAAAAAAFiBAAAAHgAQAAAADzzhmAYyzoPABACI AiXSWACCCAAhIgAIiAEObMgMJjrE9ZuEMChm1BnI6Iec/f/foAAAAgACAABAAAAEAAQAAAAAAAAA AA==
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