[(1S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-15-[(3S)-2-[2-[2-[[8-[(2-methoxyacetyl)amino]-2-methyl-3-oxooctan-4-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C61H83N3O20 — CID 158270854

About [(1S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-15-[(3S)-2-[2-[2-[[8-[(2-methoxyacetyl)amino]-2-methyl-3-oxooctan-4-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-15-[(3S)-2-[2-[2-[[8-[(2-methoxyacetyl)amino]-2-methyl-3-oxooctan-4-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 158270854) has the molecular formula C61H83N3O20 and a molecular weight of 1178.34 g/mol. Its IUPAC name is [(1S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-15-[(3S)-2-[2-[2-[[8-[(2-methoxyacetyl)amino]-2-methyl-3-oxooctan-4-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-15-[(3S)-2-[2-[2-[[8-[(2-methoxyacetyl)amino]-2-methyl-3-oxooctan-4-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 158270854
• Molecular Formula: C61H83N3O20
• Molecular Weight: 1178.34 g/mol
• Exact Mass: 1177.56
• IUPAC Name: [(1S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-15-[(3S)-2-[2-[2-[[8-[(2-methoxyacetyl)amino]-2-methyl-3-oxooctan-4-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: COCC(=O)NCCCCC(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(=O)C(C)C
• InChI: InChI=1S/C61H83N3O20/c1-34(2)48(69)39(26-20-21-27-62-43(66)30-75-11)63-44(67)31-78-32-45(68)81-50(47(37-22-16-14-17-23-37)64-56(73)84-57(5,6)7)55(72)80-40-29-61(74)53(82-54(71)38-24-18-15-19-25-38)51-59(10,52(70)49(77-13)46(35(40)3)58(61,8)9)41(76-12)28-42-60(51,33-79-42)83-36(4)65/h14-19,22-25,34,39-42,47,49-51,53,74H,20-21,26-33H2,1-13H3,(H,62,66)(H,63,67)(H,64,73)/t39?,40-,41-,42?,47-,49+,50?,51?,53?,59+,60-,61+/m0/s1
• InChIKey: IADFIHYGPIMECJ-BFDTURSASA-N
• XLogP: 4.78
• TPSA: 302.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1178.34
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-15-[(3S)-2-[2-[2-[[8-[(2-methoxyacetyl)amino]-2-methyl-3-oxooctan-4-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-15-[(3S)-2-[2-[2-[[8-[(2-methoxyacetyl)amino]-2-methyl-3-oxooctan-4-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 158270854) is [(1S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-15-[(3S)-2-[2-[2-[[8-[(2-methoxyacetyl)amino]-2-methyl-3-oxooctan-4-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-15-[(3S)-2-[2-[2-[[8-[(2-methoxyacetyl)amino]-2-methyl-3-oxooctan-4-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-15-[(3S)-2-[2-[2-[[8-[(2-methoxyacetyl)amino]-2-methyl-3-oxooctan-4-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is COCC(=O)NCCCCC(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(=O)C(C)C.

What is the InChIKey of [(1S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-15-[(3S)-2-[2-[2-[[8-[(2-methoxyacetyl)amino]-2-methyl-3-oxooctan-4-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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 IADFIHYGPIMECJ-BFDTURSASA-N. The full InChI is InChI=1S/C61H83N3O20/c1-34(2)48(69)39(26-20-21-27-62-43(66)30-75-11)63-44(67)31-78-32-45(68)81-50(47(37-22-16-14-17-23-37)64-56(73)84-57(5,6)7)55(72)80-40-29-61(74)53(82-54(71)38-24-18-15-19-25-38)51-59(10,52(70)49(77-13)46(35(40)3)58(61,8)9)41(76-12)28-42-60(51,33-79-42)83-36(4)65/h14-19,22-25,34,39-42,47,49-51,53,74H,20-21,26-33H2,1-13H3,(H,62,66)(H,63,67)(H,64,73)/t39?,40-,41-,42?,47-,49+,50?,51?,53?,59+,60-,61+/m0/s1.

What are the key properties of [(1S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-15-[(3S)-2-[2-[2-[[8-[(2-methoxyacetyl)amino]-2-methyl-3-oxooctan-4-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-15-[(3S)-2-[2-[2-[[8-[(2-methoxyacetyl)amino]-2-methyl-3-oxooctan-4-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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 1178.34 g/mol, XLogP of 4.78, 25 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-15-[(3S)-2-[2-[2-[[8-[(2-methoxyacetyl)amino]-2-methyl-3-oxooctan-4-yl]amino]-2-oxoethoxy]acetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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 158270854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).