Summary

IMPPAT Phytochemical identifier: IMPHY004126

Phytochemical name: (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

Synonymous chemical names:
stigmast-4-en-3,6-dione, stigmast-4-ene-3,6-dione

External chemical identifiers:
CID:5490007, ZINC:ZINC000028537544, SureChEMBL:SCHEMBL1654849, MolPort-023-298-997

---

Chemical structure information

SMILES:
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)C2=CC(=O)CC[C@]12C)C

InChI:
InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,28-,29-/m1/s1

InChIKey:
UVFOCYGYACXLAY-ZDQUCUCBSA-N

DeepSMILES:
CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)C=CC=O)CC[C@]%106C))))))))))))))))))C

Functional groups:
CC(=O)C=C(C)C(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(=O)CC3C4CCCC4CCC3C2CC1

Scaffold Graph/Node level:
OC1CCC2C(C1)C(O)CC1C3CCCC3CCC21

Scaffold Graph level:
CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Stigmastane steroids

NP-Likeness score: 2.506

---

Chemical structure download