2-[1-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C81H111N3O19P+ — CID 121339015

About 2-[1-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[1-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 121339015) has the molecular formula C81H111N3O19P+ and a molecular weight of 1461.75 g/mol. Its IUPAC name is 2-[1-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[1-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 121339015
• Molecular Formula: C81H111N3O19P+
• Molecular Weight: 1461.75 g/mol
• Exact Mass: 1460.75
• IUPAC Name: 2-[1-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCCCC(OP(=O)(O)OCC[N+](C)(C)C)c1ccc(NC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CC[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C81H110N3O19P/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34-41-63(103-104(95,96)97-51-50-84(8,9)10)57-42-44-62(45-43-57)82-66(88)46-47-67(89)100-71(69(58-35-28-25-29-36-58)83-75(91)59-37-30-26-31-38-59)77(93)99-64-53-81(94)74(101-76(92)60-39-32-27-33-40-60)72-79(7,65(87)52-61-48-49-80(61,72)102-56(4)86)73(90)70(98-55(3)85)68(54(64)2)78(81,5)6/h25-33,35-40,42-45,61,63-65,69-72,74,87,94H,11-24,34,41,46-53H2,1-10H3,(H2-,82,83,88,91,95,96)/p+1/t61-,63?,64+,65+,69+,70-,71-,72+,74+,79-,80+,81-/m1/s1
• InChIKey: CASFFXANGRLMLA-APEQCZAQSA-O
• XLogP: 13.86
• TPSA: 302.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.75
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[1-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 121339015) is 2-[1-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[1-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[1-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCC(OP(=O)(O)OCC[N+](C)(C)C)c1ccc(NC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CC[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[1-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is CASFFXANGRLMLA-APEQCZAQSA-O. The full InChI is InChI=1S/C81H110N3O19P/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34-41-63(103-104(95,96)97-51-50-84(8,9)10)57-42-44-62(45-43-57)82-66(88)46-47-67(89)100-71(69(58-35-28-25-29-36-58)83-75(91)59-37-30-26-31-38-59)77(93)99-64-53-81(94)74(101-76(92)60-39-32-27-33-40-60)72-79(7,65(87)52-61-48-49-80(61,72)102-56(4)86)73(90)70(98-55(3)85)68(54(64)2)78(81,5)6/h25-33,35-40,42-45,61,63-65,69-72,74,87,94H,11-24,34,41,46-53H2,1-10H3,(H2-,82,83,88,91,95,96)/p+1/t61-,63?,64+,65+,69+,70-,71-,72+,74+,79-,80+,81-/m1/s1.

What are the key properties of 2-[1-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[1-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1461.75 g/mol, XLogP of 13.86, 38 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 121339015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).