Summary
SMILES: CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2)CInChI: InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-22,25-27H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22?,25-,26+,27+,28+,29-/m1/s1InChIKey: DZUAZCZFSVNHEF-SOGLFJHPSA-N
DeepSMILES: CC[C@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CCC=O)C6)))))))))))))))))C
Scaffold Graph/Node/Bond level: O=C1CCC2C(CC=C3C4CCCC4CCC32)C1
Scaffold Graph/Node level: OC1CCC2C(CCC3C4CCCC4CCC23)C1
Scaffold Graph level: CC1CCC2C(CCC3C4CCCC4CCC23)C1
Functional groups: C/C=C/C; CC(C)=O; CC=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Stigmastanes and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Ergostane steroids|Stigmastane steroids
Synonymous chemical names:spinasterone
External chemical identifiers:CID:91692437
Chemical structure download