[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methyldisulfanyl)propanoyloxy]-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyhex-4-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] morpholine-4-carboxylate

C59H88N2O17S2Si — CID 10909357

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methyldisulfanyl)propanoyloxy]-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyhex-4-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] morpholine-4-carboxylate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methyldisulfanyl)propanoyloxy]-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyhex-4-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] morpholine-4-carboxylate (PubChem CID 10909357) has the molecular formula C59H88N2O17S2Si and a molecular weight of 1189.57 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methyldisulfanyl)propanoyloxy]-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyhex-4-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methyldisulfanyl)propanoyloxy]-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyhex-4-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] morpholine-4-carboxylate
• PubChem CID: 10909357
• Molecular Formula: C59H88N2O17S2Si
• Molecular Weight: 1189.57 g/mol
• Exact Mass: 1188.53
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methyldisulfanyl)propanoyloxy]-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyhex-4-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] morpholine-4-carboxylate
• SMILES: CSSCCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C([C@@H](OC(=O)N4CCOCC4)C(=O)[C@]12C)C3(C)C
• InChI: InChI=1S/C59H88N2O17S2Si/c1-33(2)29-40(60-53(67)77-55(11,12)13)46(78-81(34(3)4,35(5)6)36(7)8)52(66)72-41-31-59(69)50(75-51(65)39-21-19-18-20-22-39)48-57(16,42(73-44(63)23-28-80-79-17)30-43-58(48,32-71-43)76-38(10)62)49(64)47(45(37(41)9)56(59,14)15)74-54(68)61-24-26-70-27-25-61/h18-22,29,34-36,40-43,46-48,50,69H,23-28,30-32H2,1-17H3,(H,60,67)/t40-,41-,42-,43+,46+,47+,48-,50-,57+,58-,59+/m0/s1
• InChIKey: BRZCQONDXLFQLJ-FEDHIWPWSA-N
• XLogP: 9.48
• TPSA: 238.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.57
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methyldisulfanyl)propanoyloxy]-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyhex-4-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] morpholine-4-carboxylate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methyldisulfanyl)propanoyloxy]-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyhex-4-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] morpholine-4-carboxylate (CID 10909357) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methyldisulfanyl)propanoyloxy]-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyhex-4-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] morpholine-4-carboxylate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methyldisulfanyl)propanoyloxy]-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyhex-4-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] morpholine-4-carboxylate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methyldisulfanyl)propanoyloxy]-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyhex-4-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] morpholine-4-carboxylate is CSSCCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C([C@@H](OC(=O)N4CCOCC4)C(=O)[C@]12C)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methyldisulfanyl)propanoyloxy]-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyhex-4-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] morpholine-4-carboxylate?

The InChIKey is BRZCQONDXLFQLJ-FEDHIWPWSA-N. The full InChI is InChI=1S/C59H88N2O17S2Si/c1-33(2)29-40(60-53(67)77-55(11,12)13)46(78-81(34(3)4,35(5)6)36(7)8)52(66)72-41-31-59(69)50(75-51(65)39-21-19-18-20-22-39)48-57(16,42(73-44(63)23-28-80-79-17)30-43-58(48,32-71-43)76-38(10)62)49(64)47(45(37(41)9)56(59,14)15)74-54(68)61-24-26-70-27-25-61/h18-22,29,34-36,40-43,46-48,50,69H,23-28,30-32H2,1-17H3,(H,60,67)/t40-,41-,42-,43+,46+,47+,48-,50-,57+,58-,59+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methyldisulfanyl)propanoyloxy]-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyhex-4-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] morpholine-4-carboxylate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methyldisulfanyl)propanoyloxy]-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyhex-4-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] morpholine-4-carboxylate has a molecular weight of 1189.57 g/mol, XLogP of 9.48, 19 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methyldisulfanyl)propanoyloxy]-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyhex-4-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] morpholine-4-carboxylate is sourced from PubChem (CID 10909357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).