Summary

IMPPAT Phytochemical identifier: IMPHY002248

Phytochemical name: 17,21-Epoxyhopane

Synonymous chemical names:
17,21-epoxyhopane

External chemical identifiers:
CID:101289688, ZINC:ZINC000255222742

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Chemical structure information

SMILES:
CC([C@]12CC[C@]3([C@@]2(O1)CC[C@@]1([C@@H]3CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)C

InChI:
InChI=1S/C30H50O/c1-20(2)29-18-16-28(8)23-11-10-22-25(5)14-9-13-24(3,4)21(25)12-15-26(22,6)27(23,7)17-19-30(28,29)31-29/h20-23H,9-19H2,1-8H3/t21-,22+,23-,25-,26+,27+,28+,29-,30-/m0/s1

InChIKey:
KJQRFXWWJWEVIX-LJROJTLDSA-N

DeepSMILES:
CC[C@@]CC[C@][C@@]5O6)CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))C)))))C

Functional groups:
C[C@@]1(C)O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C1CCC13OC1CCC23

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CCC13OC1CCC23

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C1CCC13CC1CCC23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Hopanoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Hopane and Moretane triterpenoids

NP-Likeness score: 2.501

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Chemical structure download