[(1S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propanoyloxy]-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C59H68N2O17 — CID 134943497

IUPAC[(1S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propanoyloxy]-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@@H]1C[C@@H]2OC(=O)CCNC(=O)OC1CC/C=C\CCC1
InChIInChI=1S/C59H68N2O17/c1-34-41(75-54(69)47(65)46(37-21-13-10-14-22-37)61-52(67)38-23-15-11-16-24-38)32-59(71)51(77-53(68)39-25-17-12-18-26-39)49-57(6,50(66)48(73-35(2)62)45(34)56(59,4)5)42(31-43-58(49,33-72-43)78-36(3)63)76-44(64)29-30-60-55(70)74-40-27-19-8-7-9-20-28-40/h7-8,10-18,21-26,40-43,46-49,51,65,71H,9,19-20,27-33H2,1-6H3,(H,60,70)(H,61,67)/b8-7-/t40?,41-,42+,43-,46+,47+,48-,49?,51?,57-,58-,59-/m1/s1
InChIKeyBMWLHFFLAWYEAP-PZAPIQTHSA-N
MW1077.19 g/mol
LogP6.29
Rot. Bonds15

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

[(1S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propanoyloxy]-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 134943497) has the molecular formula C59H68N2O17 and a molecular weight of 1077.19 g/mol. Its IUPAC name is [(1S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propanoyloxy]-1-hydroxy-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[(1S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propanoyloxy]-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID134943497
Molecular FormulaC59H68N2O17
Molecular Weight1077.19 g/mol
Exact Mass1076.45
IUPAC Name[(1S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propanoyloxy]-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@@H]1C[C@@H]2OC(=O)CCNC(=O)OC1CC/C=C\CCC1
InChIInChI=1S/C59H68N2O17/c1-34-41(75-54(69)47(65)46(37-21-13-10-14-22-37)61-52(67)38-23-15-11-16-24-38)32-59(71)51(77-53(68)39-25-17-12-18-26-39)49-57(6,50(66)48(73-35(2)62)45(34)56(59,4)5)42(31-43-58(49,33-72-43)78-36(3)63)76-44(64)29-30-60-55(70)74-40-27-19-8-7-9-20-28-40/h7-8,10-18,21-26,40-43,46-49,51,65,71H,9,19-20,27-33H2,1-6H3,(H,60,70)(H,61,67)/b8-7-/t40?,41-,42+,43-,46+,47+,48-,49?,51?,57-,58-,59-/m1/s1
InChIKeyBMWLHFFLAWYEAP-PZAPIQTHSA-N
XLogP6.29
TPSA265.69 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.19
LogP ≤ 56.29
H-Bond Donors ≤ 54
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 [(1S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propanoyloxy]-1-hydroxy-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

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-aminopropanoyloxy)-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 13005933
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10148436
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-(6-methyl-5-oxoheptanoyl)oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 176855733
4-[[4-[[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl]oxy]-4-oxobutanoyl]amino]butanoic acid
CID 42621539
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 88569629
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-butanoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10920114
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 15521027
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 137334052
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-(cyclopropanecarbonyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 44576315
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride
CID 10235266
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-2-[(R)-benzamido(phenyl)methyl]butanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methylamino)propanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58730228
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-prop-2-enoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 162457052

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propanoyloxy]-1-hydroxy-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 [(1S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propanoyloxy]-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 134943497) is [(1S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propanoyloxy]-1-hydroxy-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 [(1S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propanoyloxy]-1-hydroxy-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 [(1S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propanoyloxy]-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@@H]1C[C@@H]2OC(=O)CCNC(=O)OC1CC/C=C\CCC1.
What is the InChIKey of [(1S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propanoyloxy]-1-hydroxy-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 BMWLHFFLAWYEAP-PZAPIQTHSA-N. The full InChI is InChI=1S/C59H68N2O17/c1-34-41(75-54(69)47(65)46(37-21-13-10-14-22-37)61-52(67)38-23-15-11-16-24-38)32-59(71)51(77-53(68)39-25-17-12-18-26-39)49-57(6,50(66)48(73-35(2)62)45(34)56(59,4)5)42(31-43-58(49,33-72-43)78-36(3)63)76-44(64)29-30-60-55(70)74-40-27-19-8-7-9-20-28-40/h7-8,10-18,21-26,40-43,46-49,51,65,71H,9,19-20,27-33H2,1-6H3,(H,60,70)(H,61,67)/b8-7-/t40?,41-,42+,43-,46+,47+,48-,49?,51?,57-,58-,59-/m1/s1.
What are the key properties of [(1S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propanoyloxy]-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propanoyloxy]-1-hydroxy-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 1077.19 g/mol, XLogP of 6.29, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propanoyloxy]-1-hydroxy-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 134943497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).