Summary

IMPPAT Phytochemical identifier: IMPHY007741

Phytochemical name: Butyrospermol acetate

Synonymous chemical names:
butyrospermol acetate

External chemical identifiers:
CID:6427349

---

Chemical structure information

SMILES:
CC(=CCCC([C@@H]1CC[C@]2([C@@]1(C)CCC1C2=CC[C@@H]2C1(C)CCC(C2(C)C)OC(=O)C)C)C)C

InChI:
InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,13,22,24-25,27-28H,10,12,14-20H2,1-9H3/t22?,24-,25?,27-,28?,30?,31-,32+/m0/s1

InChIKey:
LJPRHQWBGLMFJJ-XBUARUJWSA-N

DeepSMILES:
CC=CCCC[C@@H]CC[C@][C@@]5C)CCCC6=CC[C@@H]C6C)CCCC6C)C))OC=O)C)))))))))))))))C)))))C)))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCC3CCC2C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

---

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: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.426

---

Chemical structure download