[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-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

C74H100N8O22 — CID 176856129

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-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,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-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 176856129) has the molecular formula C74H100N8O22 and a molecular weight of 1453.65 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-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,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-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: 176856129
• Molecular Formula: C74H100N8O22
• Molecular Weight: 1453.65 g/mol
• Exact Mass: 1452.70
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-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: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)C(C)C)C(C)C)cc3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C74H100N8O22/c1-40(2)49(84)31-32-53(86)79-55(41(3)4)63(90)78-48(26-21-33-76-66(75)93)62(89)77-47-29-27-44(28-30-47)38-98-68(95)81(13)34-35-82(14)69(96)101-58-54-42(5)50(100-65(92)57(87)56(45-22-17-15-18-23-45)80-67(94)104-70(7,8)9)37-74(97,71(54,10)11)61(102-64(91)46-24-19-16-20-25-46)59-72(12,60(58)88)51(85)36-52-73(59,39-99-52)103-43(6)83/h15-20,22-25,27-30,40-41,48,50-52,55-59,61,85,87,97H,21,26,31-39H2,1-14H3,(H,77,89)(H,78,90)(H,79,86)(H,80,94)(H3,75,76,93)/t48-,50-,51-,52+,55-,56-,57+,58+,59-,61-,72+,73-,74+/m0/s1
• InChIKey: BQTPHXNPXKCIBL-NZFBXXJHSA-N
• XLogP: 5.62
• TPSA: 422.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1453.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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,12R,15S)-4-acetyloxy-12-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-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,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-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 176856129) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-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,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-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,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-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 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)C(C)C)C(C)C)cc3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-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 BQTPHXNPXKCIBL-NZFBXXJHSA-N. The full InChI is InChI=1S/C74H100N8O22/c1-40(2)49(84)31-32-53(86)79-55(41(3)4)63(90)78-48(26-21-33-76-66(75)93)62(89)77-47-29-27-44(28-30-47)38-98-68(95)81(13)34-35-82(14)69(96)101-58-54-42(5)50(100-65(92)57(87)56(45-22-17-15-18-23-45)80-67(94)104-70(7,8)9)37-74(97,71(54,10)11)61(102-64(91)46-24-19-16-20-25-46)59-72(12,60(58)88)51(85)36-52-73(59,39-99-52)103-43(6)83/h15-20,22-25,27-30,40-41,48,50-52,55-59,61,85,87,97H,21,26,31-39H2,1-14H3,(H,77,89)(H,78,90)(H,79,86)(H,80,94)(H3,75,76,93)/t48-,50-,51-,52+,55-,56-,57+,58+,59-,61-,72+,73-,74+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-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,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-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 1453.65 g/mol, XLogP of 5.62, 28 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-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 176856129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).