epothilone
AlkaPlorer ID: AK004405
Synonym: 'Epothilone A', '(-)-Epothilone A'
IUPAC Name: (1S,3S,7S,10R,11R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Structure
SMILES: C/C(=C\C1=CSC(C)=N1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChI: InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24+/m0/s1
InChIKey: HESCAJZNRMSMJG-ADTGPIDUSA-N
Reference
PubChem CID: 15280963
Source
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Properties Information
Molecule Weight: 493.6660000000003
TPSA？: 109.25
MolLogP？: 4.087420000000003
Number of H-Donors: 2
Number of H-Acceptors: 8
RingCount: 3
Activities Information
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