Summary

IMPPAT Phytochemical identifier: IMPHY003662

Phytochemical name: (3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Synonymous chemical names:
2,4-methylene-cholesterol, 24-methylene-cholesterol

External chemical identifiers:
CID:53477901

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=CCC3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](CCC(=C)C(C)C)C)C)C1)C

InChI:
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22-,23?,24+,25-,26-,27-,28+/m0/s1

InChIKey:
INDVLXYUCBVVKW-CPEKGPMFSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1

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: Ergostane steroids

NP-Likeness score: 2.969

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Chemical structure download