[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate

C111H135N3O32 — CID 123488458

About [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate (PubChem CID 123488458) has the molecular formula C111H135N3O32 and a molecular weight of 2023.29 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
• PubChem CID: 123488458
• Molecular Formula: C111H135N3O32
• Molecular Weight: 2023.29 g/mol
• Exact Mass: 2021.90
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)CCCCCNC(=O)OCc3ccccc3)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.CCCCCCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H]4C[C@@]43C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C59H70N2O17.C52H65NO15/c1-34-41(74-52(67)47(45(38-23-15-10-16-24-38)61-54(69)78-55(4,5)6)75-43(64)27-19-12-20-28-60-53(68)71-32-37-21-13-9-14-22-37)31-59(70)50(76-51(66)39-25-17-11-18-26-39)48-57(49(65)46(73-35(2)62)44(34)56(59,7)8)30-40(57)29-42-58(48,33-72-42)77-36(3)63;1-10-11-12-19-24-37(56)65-41(39(32-20-15-13-16-21-32)53-47(60)68-48(5,6)7)46(59)64-35-27-52(61)44(66-45(58)33-22-17-14-18-23-33)42-50(26-34(50)25-36-51(42,28-62-36)67-31(4)55)43(57)40(63-30(3)54)38(29(35)2)49(52,8)9/h9-11,13-18,21-26,40-42,45-48,50,70H,12,19-20,27-33H2,1-8H3,(H,60,68)(H,61,69);13-18,20-23,34-36,39-42,44,61H,10-12,19,24-28H2,1-9H3,(H,53,60)/t40-,41+,42-,45+,46-,47-,48+,50+,57-,58+,59-;34-,35+,36-,39+,40-,41-,42+,44+,50-,51+,52-/m11/s1
• InChIKey: SAEMWGIZDAOLQZ-PMQXPBJFSA-N
• XLogP: 14.50
• TPSA: 471.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 33
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2023.29
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

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,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate (CID 123488458) is [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)CCCCCNC(=O)OCc3ccccc3)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.CCCCCCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H]4C[C@@]43C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The InChIKey is SAEMWGIZDAOLQZ-PMQXPBJFSA-N. The full InChI is InChI=1S/C59H70N2O17.C52H65NO15/c1-34-41(74-52(67)47(45(38-23-15-10-16-24-38)61-54(69)78-55(4,5)6)75-43(64)27-19-12-20-28-60-53(68)71-32-37-21-13-9-14-22-37)31-59(70)50(76-51(66)39-25-17-11-18-26-39)48-57(49(65)46(73-35(2)62)44(34)56(59,7)8)30-40(57)29-42-58(48,33-72-42)77-36(3)63;1-10-11-12-19-24-37(56)65-41(39(32-20-15-13-16-21-32)53-47(60)68-48(5,6)7)46(59)64-35-27-52(61)44(66-45(58)33-22-17-14-18-23-33)42-50(26-34(50)25-36-51(42,28-62-36)67-31(4)55)43(57)40(63-30(3)54)38(29(35)2)49(52,8)9/h9-11,13-18,21-26,40-42,45-48,50,70H,12,19-20,27-33H2,1-8H3,(H,60,68)(H,61,69);13-18,20-23,34-36,39-42,44,61H,10-12,19,24-28H2,1-9H3,(H,53,60)/t40-,41+,42-,45+,46-,47-,48+,50+,57-,58+,59-;34-,35+,36-,39+,40-,41-,42+,44+,50-,51+,52-/m11/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate has a molecular weight of 2023.29 g/mol, XLogP of 14.50, 33 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate is sourced from PubChem (CID 123488458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).