Summary

IMPPAT Phytochemical identifier: IMPHY002322

Phytochemical name: Diacetate

Synonymous chemical names:
diacetate

Chemical structure information

SMILES:
CC(=O)OC[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)C)C

InChI:
InChI=1S/C23H30O5/c1-14(24)27-13-23-11-8-17(26)12-16(23)4-5-18-19-6-7-21(28-15(2)25)22(19,3)10-9-20(18)23/h4-5,12,18-21H,6-11,13H2,1-3H3/t18-,19-,20-,21-,22-,23+/m0/s1

InChIKey:
UAKXNGMVLKQQQI-RCTKEMKKSA-N

DeepSMILES:
CC=O)OC[C@]CCC=O)C=C6C=C[C@@H][C@@H]%10CC[C@][C@H]6CC[C@@H]5OC=O)C)))))))C

Functional groups:
CC(=O)C=C(C)C=CC, CC(=O)OC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=CC3C4CCCC4CCC3C2CC1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)C1

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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: 2.435

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Chemical structure download