[(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-[[2-[(9Z,12Z)-heptadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3,5-dimethylhexanoyl]oxy-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate

C63H92O15 — CID 89273945

About [(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-[[2-[(9Z,12Z)-heptadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3,5-dimethylhexanoyl]oxy-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate

[(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-[[2-[(9Z,12Z)-heptadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3,5-dimethylhexanoyl]oxy-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate (PubChem CID 89273945) has the molecular formula C63H92O15 and a molecular weight of 1089.41 g/mol. Its IUPAC name is [(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-[[2-[(9Z,12Z)-heptadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3,5-dimethylhexanoyl]oxy-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-[[2-[(9Z,12Z)-heptadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3,5-dimethylhexanoyl]oxy-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate
• PubChem CID: 89273945
• Molecular Formula: C63H92O15
• Molecular Weight: 1089.41 g/mol
• Exact Mass: 1088.64
• IUPAC Name: [(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-[[2-[(9Z,12Z)-heptadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3,5-dimethylhexanoyl]oxy-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate
• SMILES: C=C[C@H]1O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(C(C)(C)O)C[C@H](OC(=O)[C@H](OC(=O)OCC5COC(CCCCCCCC/C=C\C/C=C\CCCC)O5)[C@@H](C)CC(C)C)C(C)=C4[C@H](C)[C@H](O1)[C@]23C
• InChI: InChI=1S/C63H92O15/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-30-33-51-69-37-46(72-51)38-70-59(67)76-53(41(5)34-40(3)4)58(66)73-47-36-62(60(9,10)68)52(42(47)6)43(7)55-61(11)48(74-50(13-2)75-55)35-49-63(39-71-49,78-44(8)64)54(61)56(62)77-57(65)45-31-28-27-29-32-45/h13,16-17,19-20,27-29,31-32,40-41,43,46-51,53-56,68H,2,12,14-15,18,21-26,30,33-39H2,1,3-11H3/b17-16-,20-19-/t41-,43-,46?,47-,48-,49+,50-,51?,53+,54-,55-,56-,61+,62-,63-/m0/s1
• InChIKey: HGUPBPHYXXBDDS-WRGLELRFSA-N
• XLogP: 12.03
• TPSA: 180.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.41
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 [(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-[[2-[(9Z,12Z)-heptadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3,5-dimethylhexanoyl]oxy-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate?

The IUPAC name of [(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-[[2-[(9Z,12Z)-heptadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3,5-dimethylhexanoyl]oxy-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate (CID 89273945) is [(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-[[2-[(9Z,12Z)-heptadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3,5-dimethylhexanoyl]oxy-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate.

What is the SMILES notation for [(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-[[2-[(9Z,12Z)-heptadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3,5-dimethylhexanoyl]oxy-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate?

The canonical SMILES for [(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-[[2-[(9Z,12Z)-heptadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3,5-dimethylhexanoyl]oxy-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate is C=C[C@H]1O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(C(C)(C)O)C[C@H](OC(=O)[C@H](OC(=O)OCC5COC(CCCCCCCC/C=C\C/C=C\CCCC)O5)[C@@H](C)CC(C)C)C(C)=C4[C@H](C)[C@H](O1)[C@]23C.

What is the InChIKey of [(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-[[2-[(9Z,12Z)-heptadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3,5-dimethylhexanoyl]oxy-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate?

The InChIKey is HGUPBPHYXXBDDS-WRGLELRFSA-N. The full InChI is InChI=1S/C63H92O15/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-30-33-51-69-37-46(72-51)38-70-59(67)76-53(41(5)34-40(3)4)58(66)73-47-36-62(60(9,10)68)52(42(47)6)43(7)55-61(11)48(74-50(13-2)75-55)35-49-63(39-71-49,78-44(8)64)54(61)56(62)77-57(65)45-31-28-27-29-32-45/h13,16-17,19-20,27-29,31-32,40-41,43,46-51,53-56,68H,2,12,14-15,18,21-26,30,33-39H2,1,3-11H3/b17-16-,20-19-/t41-,43-,46?,47-,48-,49+,50-,51?,53+,54-,55-,56-,61+,62-,63-/m0/s1.

What are the key properties of [(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-[[2-[(9Z,12Z)-heptadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3,5-dimethylhexanoyl]oxy-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate?

[(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-[[2-[(9Z,12Z)-heptadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3,5-dimethylhexanoyl]oxy-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate has a molecular weight of 1089.41 g/mol, XLogP of 12.03, 27 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-[[2-[(9Z,12Z)-heptadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methoxycarbonyloxy]-3,5-dimethylhexanoyl]oxy-17-(2-hydroxypropan-2-yl)-12,14,19-trimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate is sourced from PubChem (CID 89273945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).