[(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-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C59H74N2O19 — CID 58371285

About [(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-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(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-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 58371285) has the molecular formula C59H74N2O19 and a molecular weight of 1115.24 g/mol. Its IUPAC name is [(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-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(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-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 58371285
• Molecular Formula: C59H74N2O19
• Molecular Weight: 1115.24 g/mol
• Exact Mass: 1114.49
• IUPAC Name: [(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-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CO[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](OC(=O)COCCOCCNC(=O)OCc4ccccc4)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](CO)C(=O)[C@]12C)C3(C)C
• InChI: InChI=1S/C59H74N2O19/c1-35-41(30-59(70)50(78-51(66)39-23-17-12-18-24-39)48-57(8,49(65)40(31-62)45(35)56(59,6)7)42(71-9)29-43-58(48,34-75-43)79-36(2)63)76-52(67)47(46(38-21-15-11-16-22-38)61-54(69)80-55(3,4)5)77-44(64)33-73-28-27-72-26-25-60-53(68)74-32-37-19-13-10-14-20-37/h10-24,40-43,46-48,50,62,70H,25-34H2,1-9H3,(H,60,68)(H,61,69)/t40-,41+,42+,43-,46+,47-,48+,50+,57-,58+,59-/m1/s1
• InChIKey: DJQYBFXWPZLLEO-XQMOSKBCSA-N
• XLogP: 5.67
• TPSA: 276.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.24
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(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-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 58371285) is [(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-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(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-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(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-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CO[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](OC(=O)COCCOCCNC(=O)OCc4ccccc4)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](CO)C(=O)[C@]12C)C3(C)C.

What is the InChIKey of [(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-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is DJQYBFXWPZLLEO-XQMOSKBCSA-N. The full InChI is InChI=1S/C59H74N2O19/c1-35-41(30-59(70)50(78-51(66)39-23-17-12-18-24-39)48-57(8,49(65)40(31-62)45(35)56(59,6)7)42(71-9)29-43-58(48,34-75-43)79-36(2)63)76-52(67)47(46(38-21-15-11-16-22-38)61-54(69)80-55(3,4)5)77-44(64)33-73-28-27-72-26-25-60-53(68)74-32-37-19-13-10-14-20-37/h10-24,40-43,46-48,50,62,70H,25-34H2,1-9H3,(H,60,68)(H,61,69)/t40-,41+,42+,43-,46+,47-,48+,50+,57-,58+,59-/m1/s1.

What are the key properties of [(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-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(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-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1115.24 g/mol, XLogP of 5.67, 21 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 58371285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).