Summary

SMILES: OC[C@H](CCC(=O)[C@H]([C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C
InChI: InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,25-,26-,27-/m0/s1
InChIKey: GDKGOXUWEBGZBY-CEEFRGMYSA-N
DeepSMILES: OC[C@H]CCC=O)[C@H][C@H]C=O)C[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C)))))C
Scaffold Graph/Node/Bond level: O=C1CC2CCC3C4CCCCC4=CCC3C2C1
Scaffold Graph/Node level: OC1CC2CCC3C4CCCCC4CCC3C2C1
Scaffold Graph level: CC1CC2CCC3C4CCCCC4CCC3C2C1
Functional groups: CC(C)=O; CC=C(C)C; CO

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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: Bile acids, alcohols and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Cholestane steroids

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Synonymous chemical names:
barogenin, barogenin (25s-epimer of kryptogenin)

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External chemical identifiers:
CID:101316886; ZINC:ZINC000118928393

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Chemical structure download