[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[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-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C76H102N8O23 — CID 176855912

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[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-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-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)-4,12-diacetyloxy-15-[(2R,3S)-2-[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-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 176855912) has the molecular formula C76H102N8O23 and a molecular weight of 1495.68 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[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-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-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)-4,12-diacetyloxy-15-[(2R,3S)-2-[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-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 176855912
• Molecular Formula: C76H102N8O23
• Molecular Weight: 1495.68 g/mol
• Exact Mass: 1494.71
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[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-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-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@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)N(C)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)C(C)C)C(C)C)cc4)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C76H102N8O23/c1-41(2)51(87)32-33-55(89)81-57(42(3)4)65(92)80-50(27-22-34-78-68(77)95)64(91)79-49-30-28-46(29-31-49)39-100-70(97)83(14)35-36-84(15)71(98)104-60(58(47-23-18-16-19-24-47)82-69(96)107-72(8,9)10)67(94)103-52-38-76(99)63(105-66(93)48-25-20-17-21-26-48)61-74(13,53(88)37-54-75(61,40-101-54)106-45(7)86)62(90)59(102-44(6)85)56(43(52)5)73(76,11)12/h16-21,23-26,28-31,41-42,50,52-54,57-61,63,88,99H,22,27,32-40H2,1-15H3,(H,79,91)(H,80,92)(H,81,89)(H,82,96)(H3,77,78,95)/t50-,52-,53-,54+,57-,58-,59+,60+,61-,63-,74+,75-,76+/m0/s1
• InChIKey: OYKQRULMRKGDQK-KSOJKTAISA-N
• XLogP: 6.19
• TPSA: 428.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1495.68
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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)-4,12-diacetyloxy-15-[(2R,3S)-2-[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-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-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)-4,12-diacetyloxy-15-[(2R,3S)-2-[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-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 176855912) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[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-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-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)-4,12-diacetyloxy-15-[(2R,3S)-2-[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-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-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)-4,12-diacetyloxy-15-[(2R,3S)-2-[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-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-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@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)N(C)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)C(C)C)C(C)C)cc4)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[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-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-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 OYKQRULMRKGDQK-KSOJKTAISA-N. The full InChI is InChI=1S/C76H102N8O23/c1-41(2)51(87)32-33-55(89)81-57(42(3)4)65(92)80-50(27-22-34-78-68(77)95)64(91)79-49-30-28-46(29-31-49)39-100-70(97)83(14)35-36-84(15)71(98)104-60(58(47-23-18-16-19-24-47)82-69(96)107-72(8,9)10)67(94)103-52-38-76(99)63(105-66(93)48-25-20-17-21-26-48)61-74(13,53(88)37-54-75(61,40-101-54)106-45(7)86)62(90)59(102-44(6)85)56(43(52)5)73(76,11)12/h16-21,23-26,28-31,41-42,50,52-54,57-61,63,88,99H,22,27,32-40H2,1-15H3,(H,79,91)(H,80,92)(H,81,89)(H,82,96)(H3,77,78,95)/t50-,52-,53-,54+,57-,58-,59+,60+,61-,63-,74+,75-,76+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[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-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-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)-4,12-diacetyloxy-15-[(2R,3S)-2-[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-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-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 1495.68 g/mol, XLogP of 6.19, 29 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[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-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-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 176855912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).