Summary

IMPPAT Phytochemical identifier: IMPHY014451

Phytochemical name: 25-Methyl-5alpha-ergost-24(28)-en-3beta-ol

Synonymous chemical names:
25-methyl-5alpha-ergost-24(28)-en-3beta-ol

External chemical identifiers:
CID:60077056

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)(C)C)C)C)C

InChI:
InChI=1S/C29H50O/c1-19(8-9-20(2)27(3,4)5)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,6)26(23)15-17-29(24,25)7/h19,21-26,30H,2,8-18H2,1,3-7H3/t19-,21+,22+,23+,24-,25+,26+,28+,29-/m1/s1

InChIKey:
XNBNKNDZXYQHBL-AMPBYXCMSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CCC=C)CC)C)C)))))C))))))C)))))))))C

Functional groups:
C=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: Ergostane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids

NP-Likeness score: 2.335

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Chemical structure download