[(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C51H65NO17 — CID 90443587

IUPAC[(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCCCC(=O)OCC(=O)O[C@H](C(=O)O[C@@H]1C[C@]2(O)[C@H](OC(=O)c3ccccc3)[C@H]3[C@@]4(OC(C)=O)CO[C@H]4C[C@@H](OC)[C@]3(C)C(=O)[C@@H](OC)C(=C1C)C2(C)C)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C51H65NO17/c1-12-19-35(54)63-26-36(55)66-40(38(30-20-15-13-16-21-30)52-46(59)69-47(4,5)6)45(58)65-32-25-51(60)43(67-44(57)31-22-17-14-18-23-31)41-49(9,42(56)39(62-11)37(28(32)2)48(51,7)8)33(61-10)24-34-50(41,27-64-34)68-29(3)53/h13-18,20-23,32-34,38-41,43,60H,12,19,24-27H2,1-11H3,(H,52,59)/t32-,33-,34+,38-,39+,40+,41-,43-,49+,50-,51+/m1/s1
InChIKeyJNIXAAARYLAVLN-OAHJATKQSA-N
MW964.07 g/mol
LogP5.46
Rot. Bonds15

About [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 90443587) has the molecular formula C51H65NO17 and a molecular weight of 964.07 g/mol. Its IUPAC name is [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID90443587
Molecular FormulaC51H65NO17
Molecular Weight964.07 g/mol
Exact Mass963.43
IUPAC Name[(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCCCC(=O)OCC(=O)O[C@H](C(=O)O[C@@H]1C[C@]2(O)[C@H](OC(=O)c3ccccc3)[C@H]3[C@@]4(OC(C)=O)CO[C@H]4C[C@@H](OC)[C@]3(C)C(=O)[C@@H](OC)C(=C1C)C2(C)C)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C51H65NO17/c1-12-19-35(54)63-26-36(55)66-40(38(30-20-15-13-16-21-30)52-46(59)69-47(4,5)6)45(58)65-32-25-51(60)43(67-44(57)31-22-17-14-18-23-31)41-49(9,42(56)39(62-11)37(28(32)2)48(51,7)8)33(61-10)24-34-50(41,27-64-34)68-29(3)53/h13-18,20-23,32-34,38-41,43,60H,12,19,24-27H2,1-11H3,(H,52,59)/t32-,33-,34+,38-,39+,40+,41-,43-,49+,50-,51+/m1/s1
InChIKeyJNIXAAARYLAVLN-OAHJATKQSA-N
XLogP5.46
TPSA234.82 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.07
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]acetic acid
CID 126635602
[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 4-propylpiperazine-1-carboxylate
CID 71512068
[(1S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 134694677
[(1R,2S,3S,4R,7S,9R,10S,12S,15S)-4-acetyloxy-1-hydroxy-15-[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 124929094
[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate
CID 71515350
[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] piperazine-1-carboxylate
CID 71515349
[(1S,2S,3R,4S,7R,10S,12S,15S)-4-acetyloxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-propanoyloxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 66602274
[(1S,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[3-(phenylmethoxycarbonylamino)propanoyloxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58371246
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;amino hexanoate
CID 86656196
[(1S,2S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(3S)-2-[2-[2-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157340890
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2-methylpropyl acetate
CID 71732123
[(1S,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58371292

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 90443587) is [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCCC(=O)OCC(=O)O[C@H](C(=O)O[C@@H]1C[C@]2(O)[C@H](OC(=O)c3ccccc3)[C@H]3[C@@]4(OC(C)=O)CO[C@H]4C[C@@H](OC)[C@]3(C)C(=O)[C@@H](OC)C(=C1C)C2(C)C)[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is JNIXAAARYLAVLN-OAHJATKQSA-N. The full InChI is InChI=1S/C51H65NO17/c1-12-19-35(54)63-26-36(55)66-40(38(30-20-15-13-16-21-30)52-46(59)69-47(4,5)6)45(58)65-32-25-51(60)43(67-44(57)31-22-17-14-18-23-31)41-49(9,42(56)39(62-11)37(28(32)2)48(51,7)8)33(61-10)24-34-50(41,27-64-34)68-29(3)53/h13-18,20-23,32-34,38-41,43,60H,12,19,24-27H2,1-11H3,(H,52,59)/t32-,33-,34+,38-,39+,40+,41-,43-,49+,50-,51+/m1/s1.
What are the key properties of [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 964.07 g/mol, XLogP of 5.46, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,7S,9R,10R,12S,15R)-4-acetyloxy-15-[(2S,3R)-2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 90443587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).