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Chemical structure of Rotundifuran

GC61252

Rotundifuran

Also known as [(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

Rotundifuran, a labdane type diterpene, is isolated from Vitex rotundifolia· Rotundifuran can inhibit the cell cycle progression and induce apoptosis in human myeloid leukaemia cells

ChemicalCAS50656-65-0MW362.5FormulaC22H34O4
CAS number
50656-65-0
Molecular weight
362.5
Formula
C22H34O4
InChIKey
QKHCQFQIJKXMOE-UGFIEOPBSA-N
Catalogue number
GC61252
Brand
GLPBIO
Computed properties PubChem CID 9841926 · XLogP 5 · TPSA 59.7 Ų · H-bond donors 1
XLogP
5
TPSA
59.7 Ų
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
5
Heavy atoms
26

SMILES C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C

Computed descriptors from PubChem (CID 9841926), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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