Summary

IMPPAT Phytochemical identifier: IMPHY013927

Phytochemical name: 21-Acetoxyfriedelan-3-one

Synonymous chemical names:
21alpha-acetoxyfriedelan-3-one

External chemical identifiers:
CID:196290

---

Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@]2(C)CC[C@]3([C@@]([C@@H]2CC1(C)C)(C)CC[C@@]1([C@@H]3CC[C@]2([C@H]1CCC(=O)[C@@H]2C)C)C)C

InChI:
InChI=1S/C32H52O3/c1-20-22(34)10-11-23-29(20,6)13-12-24-30(23,7)15-17-32(9)25-18-27(3,4)26(35-21(2)33)19-28(25,5)14-16-31(24,32)8/h20,23-26H,10-19H2,1-9H3/t20-,23+,24-,25+,26+,28-,29+,30-,31+,32-/m0/s1

InChIKey:
UTOJOQUKXYZEDT-QDNMNTGMSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@]C)CC[C@][C@@][C@@H]6CC%10C)C))))C)CC[C@@][C@@H]6CC[C@][C@H]6CCC=O)[C@@H]6C))))))C)))))C)))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Friedelane triterpenoids

NP-Likeness score: 2.659

---

Chemical structure download