Larotaxel
[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
Molecular Identity
Larotaxel
[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
PubChem CID: 6918260
2D Structure
Properties
C45H53NO14
Molecular Formula
831.90
Molecular Weight
g/mol
831.3466
Exact Mass
Da
2.7
XLogP
Drug-like (Lipinski: < 5)
210
TPSA
May have limited oral absorption
3
H-Bond Donors
14
H-Bond Acceptors
1790
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C2C(C(=O)C34CC3CC5C(C4C(C(C2(C)C)(CC1OC(=O)C(C(C6=CC=CC=C6)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)OC(=O)CIsomeric SMILES
SMILES: CC1=C2[C@H](C(=O)[C@]34C[C@H]3C[C@@H]5[C@]([C@H]4[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C6=CC=CC=C6)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)OC(=O)CSynonyms(20)
Larotaxel156294-36-9XRP9881XRP-9881TWQ8K8A81Y[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoateBenzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (1S,2S,4S,7R,8aR,9aS,10aR,12aS,12bR)-7,12a-bis(acetyloxy)-1-(benzoyloxy)-1,3,4,7,8,9,9a,10,10a,12,12a,12b-dodecahydro-2-hydroxy-5,13,13-trimethyl-8-oxo-2,6-methano-2H-cyclodeca(3,4)cyclopropa(4,5)benz(1,2-b)oxet-4-yl ester, (alphaR,betaS)-Benzenepropanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-hydroxy-, (1S,2S,4S,7R,8aR,9aS,10aR,12aS,12bR)-7,12a-bis(acetyloxy)-1-(benzoyloxy)-1,3,4,7,8,9,9a,10,10a,12,12a,12b-dodecahydro-2-hydroxy-5,13,13-trimethyl-8-oxo-2,6-methano-2H-cyclodeca[3,4]cyclopropa[4,5]benz[1,2-b]oxet-4-yl ester, (alphaR,betaS)-DTXSID60935420larotaxelum((1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-((2R,3S)-2-hydroxy-3-((2-methylpropan-2-yl)oxycarbonylamino)-3-phenylpropanoyl)oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo(12.3.1.03,11.04,7.09,11)octadec-14-en-2-yl) benzoateRefChem:152383Taxoid-109881DTXCID201767089RPR109881A
Data from PubChem (NCBI)
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