[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-[3-[4-(morpholine-4-carbonyl)phenoxy]-4-nitrophenyl]ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-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

C72H79N5O22 — CID 122596140

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-[3-[4-(morpholine-4-carbonyl)phenoxy]-4-nitrophenyl]ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-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)-3-benzamido-2-[methyl-[2-[methyl-[1-[3-[4-(morpholine-4-carbonyl)phenoxy]-4-nitrophenyl]ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-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 122596140) has the molecular formula C72H79N5O22 and a molecular weight of 1366.44 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-[3-[4-(morpholine-4-carbonyl)phenoxy]-4-nitrophenyl]ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-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)-3-benzamido-2-[methyl-[2-[methyl-[1-[3-[4-(morpholine-4-carbonyl)phenoxy]-4-nitrophenyl]ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-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: 122596140
• Molecular Formula: C72H79N5O22
• Molecular Weight: 1366.44 g/mol
• Exact Mass: 1365.52
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-[3-[4-(morpholine-4-carbonyl)phenoxy]-4-nitrophenyl]ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-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)OC(C)c4ccc([N+](=O)[O-])c(Oc5ccc(C(=O)N6CCOCC6)cc5)c4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C72H79N5O22/c1-41-53(39-72(88)62(98-65(84)48-23-17-12-18-24-48)60-70(7,54(80)38-55-71(60,40-92-55)99-44(4)79)61(81)58(94-43(3)78)56(41)69(72,5)6)96-66(85)59(57(45-19-13-10-14-20-45)73-63(82)46-21-15-11-16-22-46)97-68(87)75(9)32-31-74(8)67(86)93-42(2)49-27-30-51(77(89)90)52(37-49)95-50-28-25-47(26-29-50)64(83)76-33-35-91-36-34-76/h10-30,37,42,53-55,57-60,62,80,88H,31-36,38-40H2,1-9H3,(H,73,82)/t42?,53-,54-,55+,57-,58+,59+,60-,62-,70+,71-,72+/m0/s1
• InChIKey: BLRHAZQQDJEYFF-IRTYVPJXSA-N
• XLogP: 7.81
• TPSA: 342.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.44
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-[3-[4-(morpholine-4-carbonyl)phenoxy]-4-nitrophenyl]ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-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)-3-benzamido-2-[methyl-[2-[methyl-[1-[3-[4-(morpholine-4-carbonyl)phenoxy]-4-nitrophenyl]ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-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 122596140) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-[3-[4-(morpholine-4-carbonyl)phenoxy]-4-nitrophenyl]ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-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)-3-benzamido-2-[methyl-[2-[methyl-[1-[3-[4-(morpholine-4-carbonyl)phenoxy]-4-nitrophenyl]ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-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)-3-benzamido-2-[methyl-[2-[methyl-[1-[3-[4-(morpholine-4-carbonyl)phenoxy]-4-nitrophenyl]ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-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)OC(C)c4ccc([N+](=O)[O-])c(Oc5ccc(C(=O)N6CCOCC6)cc5)c4)[C@@H](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-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-[3-[4-(morpholine-4-carbonyl)phenoxy]-4-nitrophenyl]ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-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 BLRHAZQQDJEYFF-IRTYVPJXSA-N. The full InChI is InChI=1S/C72H79N5O22/c1-41-53(39-72(88)62(98-65(84)48-23-17-12-18-24-48)60-70(7,54(80)38-55-71(60,40-92-55)99-44(4)79)61(81)58(94-43(3)78)56(41)69(72,5)6)96-66(85)59(57(45-19-13-10-14-20-45)73-63(82)46-21-15-11-16-22-46)97-68(87)75(9)32-31-74(8)67(86)93-42(2)49-27-30-51(77(89)90)52(37-49)95-50-28-25-47(26-29-50)64(83)76-33-35-91-36-34-76/h10-30,37,42,53-55,57-60,62,80,88H,31-36,38-40H2,1-9H3,(H,73,82)/t42?,53-,54-,55+,57-,58+,59+,60-,62-,70+,71-,72+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-[3-[4-(morpholine-4-carbonyl)phenoxy]-4-nitrophenyl]ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-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)-3-benzamido-2-[methyl-[2-[methyl-[1-[3-[4-(morpholine-4-carbonyl)phenoxy]-4-nitrophenyl]ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-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 1366.44 g/mol, XLogP of 7.81, 20 rotatable bonds, 3 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)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-[3-[4-(morpholine-4-carbonyl)phenoxy]-4-nitrophenyl]ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-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 122596140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).