Structural Complex
Chemical ID: A1E26
IUPAC Name: Veratridine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(O[C@H]1CCC2[C@@H]3CC[C@H]4C5CCC6C[C@@H]7CCCCN7C[C@H]6C5C[C@]24OC31)c1ccccc1
InChI: InChI=1S/C31H41NO3/c33-30(19-6-2-1-3-7-19)34-28-14-13-27-23-11-12-26-22-10-9-20-16-21-8-4-5-15-32(21)18-25(20)24(22)17-31(26,27)35-29(23)28/h1-3,6-7,20-29H,4-5,8-18H2/t20-,21+,22-,23+,24-,25-,26+,27+,28+,29+,31-/m1/s1
InChI Key: ILHNPXYHRRVQSZ-AFSGDRIQSA-N
Physiochemical Descriptor:
Formula: C36 H51 N O11
Molecular weight: 673.790
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 6
Rotatable Bonds: 15
Heavy Atoms: 48
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1
InChIKey InChI 1.06 FVECELJHCSPHKY-YFUMOZOISA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1OC)C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@]35O[C@]24O
SMILES CACTVS 3.385 COc1ccc(cc1OC)C(=O)O[CH]2CC[C]3(C)[CH]4CC[CH]5[C]6(O)C[CH](O)[C]7(O)[CH](CN8C[CH](C)CC[CH]8[C]7(C)O)[C]6(O)C[C]35O[C]24O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)c8ccc(c(c8)OC)OC)O)C)O)O)O)(C)O
SMILES OpenEye OEToolkits 2.0.7 CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)OC(=O)c8ccc(c(c8)OC)OC)O)C)O)O)O)(C)O
Chemical Database Mapping
Database Reference ID
PubChem 6280
ChEBI 28051
ZINC ZINC000065731559
SureChEMBL SCHEMBL50074
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