Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002309

Phytochemical name: Methyl (1r,9r,10s,13z,14r)-13-ethylidene-17-methoxy-11-oxido-18-oxa-8-aza-11-azoniapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6,11-tetraene-15-carboxylate

Synonymous chemical names:
alschomine, methyl (1R,9R,10S,13Z,14R)-13-ethylidene-17-methoxy-11-oxido-18-oxa-8-aza-11-azoniapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6,11-tetraene-15-carboxylate

External chemical identifiers:
CID:CID_11969856

---

Chemical structure information

SMILES:
CO[C@H]1OC23C(C1)(C(C(=O)OC)C1CC3[N+](=C/C/1=C\C)[O-])c1c(N2)cccc1

InChI:
InChI=1S/C21H24N2O5/c1-4-12-11-23(25)16-9-13(12)18(19(24)27-3)20-10-17(26-2)28-21(16,20)22-15-8-6-5-7-14(15)20/h4-8,11,13,16-18,22H,9-10H2,1-3H3/b12-4+/t13?,16?,17-,18?,20?,21?/m0/s1

InChIKey:
WHAYYXYTINYKPT-XWEYRWPWSA-N

DeepSMILES:
CO[C@H]OCCC5)CC=O)OC)))CCC6[N+]=C/C/6=C\C))))[O-]))))))ccN5)cccc6

Functional groups:
cNC1(C)CC[C@@H](OC)O1, COC(C)=O, C/C=C(/C)C=[N+]([O-])C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=[NH+]C2CC1CC13CCOC21Nc1ccccc13

Scaffold Graph/Node level:
CC1CNC2CC1CC13CCOC21NC1CCCCC13

Scaffold Graph level:
CC1CCC2CC1CC13CCCC21CC1CCCCC13

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Carbazoles

NP-Likeness score: 1.665

---

Chemical structure download