[(1S,2S,3R,4S,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-2-[[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2S,5S)-9-[(2-butoxyacetyl)amino]-5-[[2-(2-methoxyethoxy)acetyl]amino]-2-methyl-4-oxononanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C84H107N7O25 — CID 147853473

About [(1S,2S,3R,4S,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-2-[[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2S,5S)-9-[(2-butoxyacetyl)amino]-5-[[2-(2-methoxyethoxy)acetyl]amino]-2-methyl-4-oxononanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-2-[[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2S,5S)-9-[(2-butoxyacetyl)amino]-5-[[2-(2-methoxyethoxy)acetyl]amino]-2-methyl-4-oxononanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 147853473) has the molecular formula C84H107N7O25 and a molecular weight of 1614.80 g/mol. Its IUPAC name is [(1S,2S,3R,4S,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-2-[[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2S,5S)-9-[(2-butoxyacetyl)amino]-5-[[2-(2-methoxyethoxy)acetyl]amino]-2-methyl-4-oxononanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-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,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-2-[[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2S,5S)-9-[(2-butoxyacetyl)amino]-5-[[2-(2-methoxyethoxy)acetyl]amino]-2-methyl-4-oxononanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 147853473
• Molecular Formula: C84H107N7O25
• Molecular Weight: 1614.80 g/mol
• Exact Mass: 1613.73
• IUPAC Name: [(1S,2S,3R,4S,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-2-[[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2S,5S)-9-[(2-butoxyacetyl)amino]-5-[[2-(2-methoxyethoxy)acetyl]amino]-2-methyl-4-oxononanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CCCCOCC(=O)NCCCC[C@H](NC(=O)COCCOC)C(=O)C[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CC(N)=O)C(=O)Nc1ccc(COC(=O)OC(C(=O)OC2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@H]4[C@](C)(C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](C)CC2OC[C@]24OC(C)=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C84H107N7O25/c1-12-13-37-108-45-65(96)86-36-24-23-31-59(89-66(97)46-109-39-38-107-11)61(94)40-48(2)74(99)87-51(5)75(100)90-60(42-64(85)95)77(102)88-58-34-32-54(33-35-58)44-110-80(105)114-70(68(55-25-17-14-18-26-55)91-76(101)56-27-19-15-20-28-56)79(104)113-62-43-84(106)73(115-78(103)57-29-21-16-22-30-57)71-82(10,49(3)41-63-83(71,47-111-63)116-53(7)93)72(98)69(112-52(6)92)67(50(62)4)81(84,8)9/h14-22,25-30,32-35,48-49,51,59-60,62-63,68-71,73,106H,12-13,23-24,31,36-47H2,1-11H3,(H2,85,95)(H,86,96)(H,87,99)(H,88,102)(H,89,97)(H,90,100)(H,91,101)/t48-,49-,51+,59-,60+,62?,63?,68-,69+,70?,71-,73-,82+,83-,84+/m0/s1
• InChIKey: HVGTYVDDKUREOQ-IWVMKHNPSA-N
• XLogP: 6.02
• TPSA: 449.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1614.80
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-2-[[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2S,5S)-9-[(2-butoxyacetyl)amino]-5-[[2-(2-methoxyethoxy)acetyl]amino]-2-methyl-4-oxononanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-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,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-2-[[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2S,5S)-9-[(2-butoxyacetyl)amino]-5-[[2-(2-methoxyethoxy)acetyl]amino]-2-methyl-4-oxononanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 147853473) is [(1S,2S,3R,4S,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-2-[[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2S,5S)-9-[(2-butoxyacetyl)amino]-5-[[2-(2-methoxyethoxy)acetyl]amino]-2-methyl-4-oxononanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-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,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-2-[[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2S,5S)-9-[(2-butoxyacetyl)amino]-5-[[2-(2-methoxyethoxy)acetyl]amino]-2-methyl-4-oxononanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-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,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-2-[[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2S,5S)-9-[(2-butoxyacetyl)amino]-5-[[2-(2-methoxyethoxy)acetyl]amino]-2-methyl-4-oxononanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCCCOCC(=O)NCCCC[C@H](NC(=O)COCCOC)C(=O)C[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CC(N)=O)C(=O)Nc1ccc(COC(=O)OC(C(=O)OC2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@H]4[C@](C)(C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](C)CC2OC[C@]24OC(C)=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [(1S,2S,3R,4S,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-2-[[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2S,5S)-9-[(2-butoxyacetyl)amino]-5-[[2-(2-methoxyethoxy)acetyl]amino]-2-methyl-4-oxononanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is HVGTYVDDKUREOQ-IWVMKHNPSA-N. The full InChI is InChI=1S/C84H107N7O25/c1-12-13-37-108-45-65(96)86-36-24-23-31-59(89-66(97)46-109-39-38-107-11)61(94)40-48(2)74(99)87-51(5)75(100)90-60(42-64(85)95)77(102)88-58-34-32-54(33-35-58)44-110-80(105)114-70(68(55-25-17-14-18-26-55)91-76(101)56-27-19-15-20-28-56)79(104)113-62-43-84(106)73(115-78(103)57-29-21-16-22-30-57)71-82(10,49(3)41-63-83(71,47-111-63)116-53(7)93)72(98)69(112-52(6)92)67(50(62)4)81(84,8)9/h14-22,25-30,32-35,48-49,51,59-60,62-63,68-71,73,106H,12-13,23-24,31,36-47H2,1-11H3,(H2,85,95)(H,86,96)(H,87,99)(H,88,102)(H,89,97)(H,90,100)(H,91,101)/t48-,49-,51+,59-,60+,62?,63?,68-,69+,70?,71-,73-,82+,83-,84+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-2-[[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2S,5S)-9-[(2-butoxyacetyl)amino]-5-[[2-(2-methoxyethoxy)acetyl]amino]-2-methyl-4-oxononanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-2-[[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2S,5S)-9-[(2-butoxyacetyl)amino]-5-[[2-(2-methoxyethoxy)acetyl]amino]-2-methyl-4-oxononanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1614.80 g/mol, XLogP of 6.02, 40 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-2-[[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2S,5S)-9-[(2-butoxyacetyl)amino]-5-[[2-(2-methoxyethoxy)acetyl]amino]-2-methyl-4-oxononanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 147853473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).