Summary

SMILES: C[C@H]1CCC(=NC1)[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
InChI: InChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h15,17-18,21-24H,5-14,16H2,1-4H3/t17-,18+,21-,22+,23-,24-,26-,27+/m0/s1
InChIKey: LGMIOFBBNYCMNF-FWCABEFESA-N
DeepSMILES: C[C@H]CCC=NC6))[C@@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC=CC=O)CC[C@]%106C))))))))))))))))))C
Scaffold Graph/Node/Bond level: O=C1C=C2CCC3C(CCC4C(CC5=NCCCC5)CCC43)C2CC1
Scaffold Graph/Node level: OC1CCC2C(CCC3C2CCC2C(CC4CCCCN4)CCC23)C1
Scaffold Graph level: CC1CCC2C(CCC3C2CCC2C(CC4CCCCC4)CCC23)C1
Functional groups: CN=C(C)C; CC(=O)C=C(C)C

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal alkaloids
NP Classifier Biosynthetic pathway: Alkaloids|Terpenoids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: Steroidal alkaloids

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Synonymous chemical names:
20-epi-3-dehydroxy-3-oxo-5,6-dihydro-4,5-dehydroverazine

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External chemical identifiers:
CID:CID_10572798; ChEMBL:CHEMBL514438; ZINC:ZINC000039032558

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Chemical structure download