Summary

Molecular formula: C28H42O3
SMILES: O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1(C2=CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C=C3)C
InChI: InChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,12,15-16,18-23,29H,9-11,13-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,25+,26+,27+,28-/m0/s1
InChIKey: FWPYIYVSYQRISA-LEOBWYFPSA-N

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23OOC14CCCCC4C2=CCC1CCCC13

Scaffold Graph/Node level:
C1CCC23CCC4(OO2)C2CCCC2CCC4C3C1

Scaffold Graph level:
C1CCC23CCC4(CC2)C2CCCC2CCC4C3C1

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Chemical classification

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

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Synonymous chemical names:
5a,8a-epidioxyergosta-6,9(11),22-trien-3, 9,11-dehydroergosterol peroxide, dimethylincisterol

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External chemical identifiers:
CID_11112737; NPATLAS_NPA009065; CHEMSPIDER_9287871; ZINC_ZINC000044308050; Molport_MolPort-044-754-176

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Chemical structure download