Summary

Molecular formula: C27H40O
SMILES: O[C@H]1CCc2c(C1)ccc1c2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C
InChI: InChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h6-8,10,17-19,21,25-26,28H,9,11-16H2,1-5H3/b7-6+/t18-,19+,21-,25+,26-,27+/m0/s1
InChIKey: MNMJPUHGVUDRCV-DOOCTISASA-N

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(c3c1CCCC3)CCC1CCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Steroids and steroid derivatives
Sub class: Cholestane steroids

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Synonymous chemical names:
19-norergosta-5,7,9,22,tetraen-3β-ol(neoergosterol), neoergosterol

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External chemical identifiers:
CID_10571850; CAS_516-98-3; NPATLAS_NPA012363; CHEMSPIDER_8747237; ZINC_ZINC000036371805

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Chemical structure download