[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyl-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[[4-[3-[2-hydroxy-1-[1-hydroxy-3-(2-hydroxy-1-methoxyethoxy)propan-2-yl]oxyethoxy]-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-4-oxobutanoyl]amino]acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate

C71H94N2O27 — CID 58942786

About [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyl-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[[4-[3-[2-hydroxy-1-[1-hydroxy-3-(2-hydroxy-1-methoxyethoxy)propan-2-yl]oxyethoxy]-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-4-oxobutanoyl]amino]acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate

[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyl-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[[4-[3-[2-hydroxy-1-[1-hydroxy-3-(2-hydroxy-1-methoxyethoxy)propan-2-yl]oxyethoxy]-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-4-oxobutanoyl]amino]acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate (PubChem CID 58942786) has the molecular formula C71H94N2O27 and a molecular weight of 1407.52 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyl-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[[4-[3-[2-hydroxy-1-[1-hydroxy-3-(2-hydroxy-1-methoxyethoxy)propan-2-yl]oxyethoxy]-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-4-oxobutanoyl]amino]acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyl-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[[4-[3-[2-hydroxy-1-[1-hydroxy-3-(2-hydroxy-1-methoxyethoxy)propan-2-yl]oxyethoxy]-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-4-oxobutanoyl]amino]acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate
• PubChem CID: 58942786
• Molecular Formula: C71H94N2O27
• Molecular Weight: 1407.52 g/mol
• Exact Mass: 1406.60
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyl-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[[4-[3-[2-hydroxy-1-[1-hydroxy-3-(2-hydroxy-1-methoxyethoxy)propan-2-yl]oxyethoxy]-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-4-oxobutanoyl]amino]acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate
• SMILES: COC(CO)OCC(CO)OC(CO)OCC(COC(=O)CCC(=O)NCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1CC[C@@]31C(C)=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)OC(CO)OCC(C)CO
• InChI: InChI=1S/C71H94N2O27/c1-40(31-74)36-92-56(34-77)97-49(39-94-57(35-78)96-48(32-75)37-93-55(33-76)90-8)38-91-53(83)25-24-52(82)72-30-54(84)99-61(59(44-18-12-9-13-19-44)73-65(86)45-20-14-10-15-21-45)67(88)98-50-29-71(89)64(100-66(87)46-22-16-11-17-23-46)62-69(7,51(81)28-47-26-27-70(47,62)42(3)79)63(85)60(95-43(4)80)58(41(50)2)68(71,5)6/h9-23,40,47-51,55-57,59-62,64,74-78,81,89H,24-39H2,1-8H3,(H,72,82)(H,73,86)/t40?,47-,48?,49?,50+,51+,55?,56?,57?,59+,60-,61-,62?,64?,69-,70+,71-/m1/s1
• InChIKey: ZHWQHUKUGHPOLI-TVSYUKFJSA-N
• XLogP: 2.05
• TPSA: 420.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 37
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1407.52
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyl-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[[4-[3-[2-hydroxy-1-[1-hydroxy-3-(2-hydroxy-1-methoxyethoxy)propan-2-yl]oxyethoxy]-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-4-oxobutanoyl]amino]acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyl-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[[4-[3-[2-hydroxy-1-[1-hydroxy-3-(2-hydroxy-1-methoxyethoxy)propan-2-yl]oxyethoxy]-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-4-oxobutanoyl]amino]acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate (CID 58942786) is [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyl-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[[4-[3-[2-hydroxy-1-[1-hydroxy-3-(2-hydroxy-1-methoxyethoxy)propan-2-yl]oxyethoxy]-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-4-oxobutanoyl]amino]acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyl-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[[4-[3-[2-hydroxy-1-[1-hydroxy-3-(2-hydroxy-1-methoxyethoxy)propan-2-yl]oxyethoxy]-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-4-oxobutanoyl]amino]acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyl-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[[4-[3-[2-hydroxy-1-[1-hydroxy-3-(2-hydroxy-1-methoxyethoxy)propan-2-yl]oxyethoxy]-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-4-oxobutanoyl]amino]acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate is COC(CO)OCC(CO)OC(CO)OCC(COC(=O)CCC(=O)NCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1CC[C@@]31C(C)=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)OC(CO)OCC(C)CO.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyl-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[[4-[3-[2-hydroxy-1-[1-hydroxy-3-(2-hydroxy-1-methoxyethoxy)propan-2-yl]oxyethoxy]-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-4-oxobutanoyl]amino]acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate?

The InChIKey is ZHWQHUKUGHPOLI-TVSYUKFJSA-N. The full InChI is InChI=1S/C71H94N2O27/c1-40(31-74)36-92-56(34-77)97-49(39-94-57(35-78)96-48(32-75)37-93-55(33-76)90-8)38-91-53(83)25-24-52(82)72-30-54(84)99-61(59(44-18-12-9-13-19-44)73-65(86)45-20-14-10-15-21-45)67(88)98-50-29-71(89)64(100-66(87)46-22-16-11-17-23-46)62-69(7,51(81)28-47-26-27-70(47,62)42(3)79)63(85)60(95-43(4)80)58(41(50)2)68(71,5)6/h9-23,40,47-51,55-57,59-62,64,74-78,81,89H,24-39H2,1-8H3,(H,72,82)(H,73,86)/t40?,47-,48?,49?,50+,51+,55?,56?,57?,59+,60-,61-,62?,64?,69-,70+,71-/m1/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyl-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[[4-[3-[2-hydroxy-1-[1-hydroxy-3-(2-hydroxy-1-methoxyethoxy)propan-2-yl]oxyethoxy]-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-4-oxobutanoyl]amino]acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate?

[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyl-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[[4-[3-[2-hydroxy-1-[1-hydroxy-3-(2-hydroxy-1-methoxyethoxy)propan-2-yl]oxyethoxy]-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-4-oxobutanoyl]amino]acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate has a molecular weight of 1407.52 g/mol, XLogP of 2.05, 37 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyl-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[[4-[3-[2-hydroxy-1-[1-hydroxy-3-(2-hydroxy-1-methoxyethoxy)propan-2-yl]oxyethoxy]-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-4-oxobutanoyl]amino]acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate is sourced from PubChem (CID 58942786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).