[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-[5-[[7-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C63H87N3O21 — CID 156666934

About [(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-[5-[[7-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-[5-[[7-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 156666934) has the molecular formula C63H87N3O21 and a molecular weight of 1222.39 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-[5-[[7-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-[5-[[7-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 156666934
• Molecular Formula: C63H87N3O21
• Molecular Weight: 1222.39 g/mol
• Exact Mass: 1221.58
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-[5-[[7-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: COCCOCCOCCC(=O)NCCCCC(NC(=O)CCCC(=O)OC(C(=O)OC1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(C)=O
• InChI: InChI=1S/C63H87N3O21/c1-37-43(35-63(78)55(85-56(75)41-22-15-12-16-23-41)53-61(9,54(74)51(73)49(37)60(63,7)8)44(69)34-45-62(53,36-82-45)86-39(3)68)83-57(76)52(50(40-20-13-11-14-21-40)66-58(77)87-59(4,5)6)84-48(72)26-19-25-47(71)65-42(38(2)67)24-17-18-28-64-46(70)27-29-80-32-33-81-31-30-79-10/h11-16,20-23,42-45,50-53,55,69,73,78H,17-19,24-36H2,1-10H3,(H,64,70)(H,65,71)(H,66,77)/t42?,43?,44-,45+,50-,51+,52?,53-,55-,61+,62-,63+/m0/s1
• InChIKey: FDZYNBRASHZQHJ-NASDELRVSA-N
• XLogP: 4.41
• TPSA: 333.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.39
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-[5-[[7-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-[5-[[7-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 156666934) is [(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-[5-[[7-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-[5-[[7-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-[5-[[7-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is COCCOCCOCCC(=O)NCCCCC(NC(=O)CCCC(=O)OC(C(=O)OC1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(C)=O.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-[5-[[7-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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 FDZYNBRASHZQHJ-NASDELRVSA-N. The full InChI is InChI=1S/C63H87N3O21/c1-37-43(35-63(78)55(85-56(75)41-22-15-12-16-23-41)53-61(9,54(74)51(73)49(37)60(63,7)8)44(69)34-45-62(53,36-82-45)86-39(3)68)83-57(76)52(50(40-20-13-11-14-21-40)66-58(77)87-59(4,5)6)84-48(72)26-19-25-47(71)65-42(38(2)67)24-17-18-28-64-46(70)27-29-80-32-33-81-31-30-79-10/h11-16,20-23,42-45,50-53,55,69,73,78H,17-19,24-36H2,1-10H3,(H,64,70)(H,65,71)(H,66,77)/t42?,43?,44-,45+,50-,51+,52?,53-,55-,61+,62-,63+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-[5-[[7-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-[5-[[7-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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 1222.39 g/mol, XLogP of 4.41, 29 rotatable bonds, 6 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)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-[5-[[7-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-2-oxoheptan-3-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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 156666934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).