Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018138

Phytochemical name: Testosterone-17beta-cypionate-3-methyloxime

Synonymous chemical names:
Testosterone-17beta-cypionate-3-methyloxime

External chemical identifiers:
CID:CID_91745377

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Chemical structure information

SMILES:
CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)CCC1CCCC1)C)C

InChI:
InChI=1S/C28H43NO3/c1-27-16-14-21(29-31-3)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)32-26(30)13-8-19-6-4-5-7-19/h18-19,22-25H,4-17H2,1-3H3/b29-21+/t22-,23-,24-,25-,27-,28-/m0/s1

InChIKey:
XZRZWUAVVGQJLU-WDKZWQIWSA-N

DeepSMILES:
CO/N=C\CC[C@]C=C\6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5OC=O)CCCCCCC5)))))))))))))C)))))))))C

Functional groups:
CO/N=C(\C)C=C(C)C, CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
N=C1C=C2CCC3C(CCC4C(OC(=O)CCC5CCCC5)CCC43)C2CC1

Scaffold Graph/Node level:
NC1CCC2C(CCC3C2CCC2C(OC(O)CCC4CCCC4)CCC23)C1

Scaffold Graph level:
CC(CCC1CCCC1)CC1CCC2C1CCC1C3CCC(C)CC3CCC21

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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: Steroid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Androstane steroids

NP-Likeness score: 1.373

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Chemical structure download