[(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

C58H70N2O19 — CID 58371246

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-[3-(phenylmethoxycarbonylamino)propanoyloxy]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-[3-(phenylmethoxycarbonylamino)propanoyloxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 58371246) has the molecular formula C58H70N2O19 and a molecular weight of 1099.19 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-[3-(phenylmethoxycarbonylamino)propanoyloxy]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-[3-(phenylmethoxycarbonylamino)propanoyloxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 58371246
• Molecular Formula: C58H70N2O19
• Molecular Weight: 1099.19 g/mol
• Exact Mass: 1098.46
• 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-[3-(phenylmethoxycarbonylamino)propanoyloxy]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)COC(=O)CCNC(=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/C58H70N2O19/c1-33-39(75-51(67)46(45(36-21-15-11-16-22-36)60-53(69)79-54(3,4)5)76-43(64)31-72-42(63)25-26-59-52(68)73-30-35-19-13-10-14-20-35)28-58(70)49(77-50(66)37-23-17-12-18-24-37)47-56(8,48(65)38(29-61)44(33)55(58,6)7)40(71-9)27-41-57(47,32-74-41)78-34(2)62/h10-24,38-41,45-47,49,61,70H,25-32H2,1-9H3,(H,59,68)(H,60,69)/t38-,39+,40+,41-,45+,46-,47+,49+,56-,57+,58-/m1/s1
• InChIKey: PSROAHDOERPXBT-AQDKMAICSA-N
• XLogP: 5.57
• TPSA: 284.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.19
LogP ≤ 5	5.57
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': '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-[3-(phenylmethoxycarbonylamino)propanoyloxy]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-[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) 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-[3-(phenylmethoxycarbonylamino)propanoyloxy]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-[3-(phenylmethoxycarbonylamino)propanoyloxy]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-[3-(phenylmethoxycarbonylamino)propanoyloxy]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)COC(=O)CCNC(=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-[3-(phenylmethoxycarbonylamino)propanoyloxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is PSROAHDOERPXBT-AQDKMAICSA-N. The full InChI is InChI=1S/C58H70N2O19/c1-33-39(75-51(67)46(45(36-21-15-11-16-22-36)60-53(69)79-54(3,4)5)76-43(64)31-72-42(63)25-26-59-52(68)73-30-35-19-13-10-14-20-35)28-58(70)49(77-50(66)37-23-17-12-18-24-37)47-56(8,48(65)38(29-61)44(33)55(58,6)7)40(71-9)27-41-57(47,32-74-41)78-34(2)62/h10-24,38-41,45-47,49,61,70H,25-32H2,1-9H3,(H,59,68)(H,60,69)/t38-,39+,40+,41-,45+,46-,47+,49+,56-,57+,58-/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-[3-(phenylmethoxycarbonylamino)propanoyloxy]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-[3-(phenylmethoxycarbonylamino)propanoyloxy]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 1099.19 g/mol, XLogP of 5.57, 18 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-[3-(phenylmethoxycarbonylamino)propanoyloxy]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 58371246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).