[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-amino-15-[(2R)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C70H74N6O19 — CID 171449914

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-amino-15-[(2R)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-9-hydroxy-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-1-amino-15-[(2R)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 171449914) has the molecular formula C70H74N6O19 and a molecular weight of 1303.38 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-amino-15-[(2R)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-9-hydroxy-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-1-amino-15-[(2R)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 171449914
• Molecular Formula: C70H74N6O19
• Molecular Weight: 1303.38 g/mol
• Exact Mass: 1302.50
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-amino-15-[(2R)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-9-hydroxy-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(N)C[C@H](OC(=O)[C@H](OC(=O)N(C)CCN(C)C(=O)OC(C)c4ccc([N+](=O)[O-])c(Oc5ccc6ncccc6c5)c4)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C70H74N6O19/c1-39-52(37-70(71)61(94-63(82)45-24-17-12-18-25-45)59-68(7,53(79)36-54-69(59,38-88-54)95-42(4)78)60(80)57(90-41(3)77)55(39)67(70,5)6)92-64(83)58(56(43-20-13-10-14-21-43)73-62(81)44-22-15-11-16-23-44)93-66(85)75(9)33-32-74(8)65(84)89-40(2)46-27-30-50(76(86)87)51(35-46)91-48-28-29-49-47(34-48)26-19-31-72-49/h10-31,34-35,40,52-54,56-59,61,79H,32-33,36-38,71H2,1-9H3,(H,73,81)/t40?,52-,53-,54+,56?,57+,58+,59-,61-,68+,69-,70+/m0/s1
• InChIKey: FEHBAVLYQQDJCJ-AEKWKJAVSA-N
• XLogP: 8.86
• TPSA: 331.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.38
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-amino-15-[(2R)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-9-hydroxy-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-1-amino-15-[(2R)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 171449914) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-amino-15-[(2R)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-9-hydroxy-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-1-amino-15-[(2R)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-9-hydroxy-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-1-amino-15-[(2R)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-9-hydroxy-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(N)C[C@H](OC(=O)[C@H](OC(=O)N(C)CCN(C)C(=O)OC(C)c4ccc([N+](=O)[O-])c(Oc5ccc6ncccc6c5)c4)C(NC(=O)c4ccccc4)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-1-amino-15-[(2R)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-9-hydroxy-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 FEHBAVLYQQDJCJ-AEKWKJAVSA-N. The full InChI is InChI=1S/C70H74N6O19/c1-39-52(37-70(71)61(94-63(82)45-24-17-12-18-25-45)59-68(7,53(79)36-54-69(59,38-88-54)95-42(4)78)60(80)57(90-41(3)77)55(39)67(70,5)6)92-64(83)58(56(43-20-13-10-14-21-43)73-62(81)44-22-15-11-16-23-44)93-66(85)75(9)33-32-74(8)65(84)89-40(2)46-27-30-50(76(86)87)51(35-46)91-48-28-29-49-47(34-48)26-19-31-72-49/h10-31,34-35,40,52-54,56-59,61,79H,32-33,36-38,71H2,1-9H3,(H,73,81)/t40?,52-,53-,54+,56?,57+,58+,59-,61-,68+,69-,70+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-amino-15-[(2R)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-9-hydroxy-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-1-amino-15-[(2R)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-9-hydroxy-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 1303.38 g/mol, XLogP of 8.86, 19 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-amino-15-[(2R)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-9-hydroxy-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 171449914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).