[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

C64H85NO18 — CID 11434768

About [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (PubChem CID 11434768) has the molecular formula C64H85NO18 and a molecular weight of 1156.37 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
• PubChem CID: 11434768
• Molecular Formula: C64H85NO18
• Molecular Weight: 1156.37 g/mol
• Exact Mass: 1155.58
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](C(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)C(=O)[C@@]3(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@@]4(OC(=O)O[C@@H]14)C2(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]3O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C64H85NO18/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-47(69)77-50(44(36-39(2)3)65-58(73)82-60(7,8)9)57(72)78-49-40(4)48-51(76-41(5)66)53(70)62(12)45(68)37-46-63(38-75-46,81-42(6)67)52(62)55(79-56(71)43-33-30-29-31-34-43)64(61(48,10)11)54(49)80-59(74)83-64/h14-15,17-18,20-21,23-24,26-27,29-31,33-34,39,44-46,49-52,54-55,68H,13,16,19,22,25,28,32,35-38H2,1-12H3,(H,65,73)/b15-14-,18-17-,21-20-,24-23-,27-26-/t44-,45-,46+,49+,50+,51+,52-,54-,55-,62+,63-,64+/m0/s1
• InChIKey: CYZMYUXJQQFFJD-SQKYWULQSA-N
• XLogP: 10.13
• TPSA: 251.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.37
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (CID 11434768) is [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](C(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)C(=O)[C@@]3(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@@]4(OC(=O)O[C@@H]14)C2(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]3O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The InChIKey is CYZMYUXJQQFFJD-SQKYWULQSA-N. The full InChI is InChI=1S/C64H85NO18/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-47(69)77-50(44(36-39(2)3)65-58(73)82-60(7,8)9)57(72)78-49-40(4)48-51(76-41(5)66)53(70)62(12)45(68)37-46-63(38-75-46,81-42(6)67)52(62)55(79-56(71)43-33-30-29-31-34-43)64(61(48,10)11)54(49)80-59(74)83-64/h14-15,17-18,20-21,23-24,26-27,29-31,33-34,39,44-46,49-52,54-55,68H,13,16,19,22,25,28,32,35-38H2,1-12H3,(H,65,73)/b15-14-,18-17-,21-20-,24-23-,27-26-/t44-,45-,46+,49+,50+,51+,52-,54-,55-,62+,63-,64+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate has a molecular weight of 1156.37 g/mol, XLogP of 10.13, 24 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is sourced from PubChem (CID 11434768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).