[(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

C57H77N3O18 — CID 157340890

About [(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

[(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 (PubChem CID 157340890) has the molecular formula C57H77N3O18 and a molecular weight of 1092.25 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 157340890
• Molecular Formula: C57H77N3O18
• Molecular Weight: 1092.25 g/mol
• Exact Mass: 1091.52
• IUPAC Name: [(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
• SMILES: CNCCCCC(NC(=O)COCC(=O)OC(C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@]4(OC(C)=O)COC4C[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)C(C)=O
• InChI: InChI=1S/C57H77N3O18/c1-32-38(74-51(67)46(44(35-21-15-13-16-22-35)60-52(68)78-53(4,5)6)75-42(64)30-72-29-41(63)59-37(33(2)61)25-19-20-26-58-10)28-57(69)49(76-50(66)36-23-17-14-18-24-36)47-55(9,48(65)45(71-12)43(32)54(57,7)8)39(70-11)27-40-56(47,31-73-40)77-34(3)62/h13-18,21-24,37-40,44-47,49,58,69H,19-20,25-31H2,1-12H3,(H,59,63)(H,60,68)/t37?,38-,39-,40?,44-,45+,46?,47?,49?,55+,56-,57+/m0/s1
• InChIKey: BGJNBPDBHUUZLV-ZJXRBEKJSA-N
• XLogP: 4.60
• TPSA: 275.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.25
LogP ≤ 5	4.60
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,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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CNCCCCC(NC(=O)COCC(=O)OC(C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@]4(OC(C)=O)COC4C[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)C(C)=O.

What is the InChIKey of [(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?

The InChIKey is BGJNBPDBHUUZLV-ZJXRBEKJSA-N. The full InChI is InChI=1S/C57H77N3O18/c1-32-38(74-51(67)46(44(35-21-15-13-16-22-35)60-52(68)78-53(4,5)6)75-42(64)30-72-29-41(63)59-37(33(2)61)25-19-20-26-58-10)28-57(69)49(76-50(66)36-23-17-14-18-24-36)47-55(9,48(65)45(71-12)43(32)54(57,7)8)39(70-11)27-40-56(47,31-73-40)77-34(3)62/h13-18,21-24,37-40,44-47,49,58,69H,19-20,25-31H2,1-12H3,(H,59,63)(H,60,68)/t37?,38-,39-,40?,44-,45+,46?,47?,49?,55+,56-,57+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1092.25 g/mol, XLogP of 4.60, 22 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 157340890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).