[(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate

C45H49NO13 — CID 10605410

IUPAC[(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
SMILESCC(=O)O[C@@]1([C@@H]2/C(C)=C(/O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)CO[C@@H]1CCO
InChIInChI=1S/C45H49NO13/c1-25-31(57-42(54)38(51)35(28-15-9-6-10-16-28)46-40(52)29-17-11-7-12-18-29)23-45(55)39(58-41(53)30-19-13-8-14-20-30)34(26(2)36(49)37(50)33(25)43(45,4)5)44(59-27(3)48)24-56-32(44)21-22-47/h6-20,31-32,34-35,38-39,47,49,51,55H,21-24H2,1-5H3,(H,46,52)/b36-26+/t31-,32+,34+,35-,38+,39-,44-,45+/m0/s1
InChIKeyZVJKOMYVIBDPSF-UHQFUONMSA-N
MW811.88 g/mol
LogP4.25
Rot. Bonds12

About [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate

[(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate (PubChem CID 10605410) has the molecular formula C45H49NO13 and a molecular weight of 811.88 g/mol. Its IUPAC name is [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
PubChem CID10605410
Molecular FormulaC45H49NO13
Molecular Weight811.88 g/mol
Exact Mass811.32
IUPAC Name[(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
SMILESCC(=O)O[C@@]1([C@@H]2/C(C)=C(/O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)CO[C@@H]1CCO
InChIInChI=1S/C45H49NO13/c1-25-31(57-42(54)38(51)35(28-15-9-6-10-16-28)46-40(52)29-17-11-7-12-18-29)23-45(55)39(58-41(53)30-19-13-8-14-20-30)34(26(2)36(49)37(50)33(25)43(45,4)5)44(59-27(3)48)24-56-32(44)21-22-47/h6-20,31-32,34-35,38-39,47,49,51,55H,21-24H2,1-5H3,(H,46,52)/b36-26+/t31-,32+,34+,35-,38+,39-,44-,45+/m0/s1
InChIKeyZVJKOMYVIBDPSF-UHQFUONMSA-N
XLogP4.25
TPSA215.22 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.88
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Paclitaxel
CID 36314
Docetaxel
CID 148124
Cabazitaxel
CID 9854073
7-Epi-Taxol
CID 184492
Larotaxel
CID 6918260
4-Desacetylpaclitaxel 4-methyl carbonate
CID 6918494
Docetaxel Trihydrate
CID 148123
10-Deacetyltaxol
CID 155831
Taxol C
CID 9962663
Docetaxol
CID 3143
Pharmakon1600-01503908
CID 441276
7-Epi-10-deacetyltaxol
CID 14355298

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?
The IUPAC name of [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate (CID 10605410) is [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?
The canonical SMILES for [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate is CC(=O)O[C@@]1([C@@H]2/C(C)=C(/O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)CO[C@@H]1CCO.
What is the InChIKey of [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?
The InChIKey is ZVJKOMYVIBDPSF-UHQFUONMSA-N. The full InChI is InChI=1S/C45H49NO13/c1-25-31(57-42(54)38(51)35(28-15-9-6-10-16-28)46-40(52)29-17-11-7-12-18-29)23-45(55)39(58-41(53)30-19-13-8-14-20-30)34(26(2)36(49)37(50)33(25)43(45,4)5)44(59-27(3)48)24-56-32(44)21-22-47/h6-20,31-32,34-35,38-39,47,49,51,55H,21-24H2,1-5H3,(H,46,52)/b36-26+/t31-,32+,34+,35-,38+,39-,44-,45+/m0/s1.
What are the key properties of [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?
[(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate has a molecular weight of 811.88 g/mol, XLogP of 4.25, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate is sourced from PubChem (CID 10605410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).