Summary

SMILES: CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)C2=CC(=O)CC[C@]12C)C
InChI: InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,28-,29-/m1/s1
InChIKey: UVFOCYGYACXLAY-ZDQUCUCBSA-N
DeepSMILES: CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)C=CC=O)CC[C@]%106C))))))))))))))))))C
Scaffold Graph/Node/Bond level: O=C1C=C2C(=O)CC3C4CCCC4CCC3C2CC1
Scaffold Graph/Node level: OC1CCC2C(C1)C(O)CC1C3CCCC3CCC21
Scaffold Graph level: CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21
Functional groups: CC(=O)C=C(C)C(C)=O

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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: Stigmastanes and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Stigmastane steroids

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Synonymous chemical names:
stigmast-4-en-3,6-dione, stigmast-4-ene-3,6-dione

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External chemical identifiers:
CID:5490007; ZINC:ZINC000028537544; SureChEMBL:SCHEMBL1654849; MolPort-023-298-997

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Chemical structure download