[(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-hydroxy-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;(4-nitrophenyl) [2-[(2Z,5Z)-octa-2,5-dienyl]-1,3-dioxolan-4-yl]methyl carbonate

C123H171NO33 — CID 161241058

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-hydroxy-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;(4-nitrophenyl) [2-[(2Z,5Z)-octa-2,5-dienyl]-1,3-dioxolan-4-yl]methyl carbonate

[(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-hydroxy-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;(4-nitrophenyl) [2-[(2Z,5Z)-octa-2,5-dienyl]-1,3-dioxolan-4-yl]methyl carbonate (PubChem CID 161241058) has the molecular formula C123H171NO33 and a molecular weight of 2191.69 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;[(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-hydroxy-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;(4-nitrophenyl) [2-[(2Z,5Z)-octa-2,5-dienyl]-1,3-dioxolan-4-yl]methyl carbonate.

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;[(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-hydroxy-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;(4-nitrophenyl) [2-[(2Z,5Z)-octa-2,5-dienyl]-1,3-dioxolan-4-yl]methyl carbonate
• PubChem CID: 161241058
• Molecular Formula: C123H171NO33
• Molecular Weight: 2191.69 g/mol
• Exact Mass: 2190.17
• 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;[(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-hydroxy-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;(4-nitrophenyl) [2-[(2Z,5Z)-octa-2,5-dienyl]-1,3-dioxolan-4-yl]methyl carbonate
• 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](O)[C@@H](C)CC(C)C)C(C)=C4[C@H](C)[C@H](O1)[C@]23C.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.CC/C=C\C/C=C\CC1OCC(COC(=O)Oc2ccc([N+](=O)[O-])cc2)O1
• InChI: InChI=1S/C63H92O15.C41H56O11.C19H23NO7/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;1-11-30-49-28-18-29-41(20-47-29,52-25(7)42)33-35(51-36(44)26-15-13-12-14-16-26)40(38(8,9)46)19-27(48-37(45)32(43)22(4)17-21(2)3)23(5)31(40)24(6)34(50-30)39(28,33)10;1-2-3-4-5-6-7-8-18-24-13-17(26-18)14-25-19(21)27-16-11-9-15(10-12-16)20(22)23/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;11-16,21-22,24,27-30,32-35,43,46H,1,17-20H2,2-10H3;3-4,6-7,9-12,17-18H,2,5,8,13-14H2,1H3/b17-16-,20-19-;;4-3-,7-6-/t41-,43-,46?,47-,48-,49+,50-,51?,53+,54-,55-,56-,61+,62-,63-;22-,24-,27-,28-,29+,30-,32+,33-,34-,35-,39+,40-,41-;/m00./s1
• InChIKey: UZZUKENYGDPSJM-CQIPWGLJSA-N
• XLogP: 21.50
• TPSA: 424.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 46
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2191.69
LogP ≤ 5	21.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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;[(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-hydroxy-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;(4-nitrophenyl) [2-[(2Z,5Z)-octa-2,5-dienyl]-1,3-dioxolan-4-yl]methyl carbonate?

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;[(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-hydroxy-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;(4-nitrophenyl) [2-[(2Z,5Z)-octa-2,5-dienyl]-1,3-dioxolan-4-yl]methyl carbonate (CID 161241058) 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;[(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-hydroxy-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;(4-nitrophenyl) [2-[(2Z,5Z)-octa-2,5-dienyl]-1,3-dioxolan-4-yl]methyl carbonate.

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;[(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-hydroxy-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;(4-nitrophenyl) [2-[(2Z,5Z)-octa-2,5-dienyl]-1,3-dioxolan-4-yl]methyl carbonate?

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;[(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-hydroxy-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;(4-nitrophenyl) [2-[(2Z,5Z)-octa-2,5-dienyl]-1,3-dioxolan-4-yl]methyl carbonate 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](O)[C@@H](C)CC(C)C)C(C)=C4[C@H](C)[C@H](O1)[C@]23C.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.CC/C=C\C/C=C\CC1OCC(COC(=O)Oc2ccc([N+](=O)[O-])cc2)O1.

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;[(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-hydroxy-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;(4-nitrophenyl) [2-[(2Z,5Z)-octa-2,5-dienyl]-1,3-dioxolan-4-yl]methyl carbonate?

The InChIKey is UZZUKENYGDPSJM-CQIPWGLJSA-N. The full InChI is InChI=1S/C63H92O15.C41H56O11.C19H23NO7/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;1-11-30-49-28-18-29-41(20-47-29,52-25(7)42)33-35(51-36(44)26-15-13-12-14-16-26)40(38(8,9)46)19-27(48-37(45)32(43)22(4)17-21(2)3)23(5)31(40)24(6)34(50-30)39(28,33)10;1-2-3-4-5-6-7-8-18-24-13-17(26-18)14-25-19(21)27-16-11-9-15(10-12-16)20(22)23/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;11-16,21-22,24,27-30,32-35,43,46H,1,17-20H2,2-10H3;3-4,6-7,9-12,17-18H,2,5,8,13-14H2,1H3/b17-16-,20-19-;;4-3-,7-6-/t41-,43-,46?,47-,48-,49+,50-,51?,53+,54-,55-,56-,61+,62-,63-;22-,24-,27-,28-,29+,30-,32+,33-,34-,35-,39+,40-,41-;/m00./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-hydroxy-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;(4-nitrophenyl) [2-[(2Z,5Z)-octa-2,5-dienyl]-1,3-dioxolan-4-yl]methyl carbonate?

[(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-hydroxy-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;(4-nitrophenyl) [2-[(2Z,5Z)-octa-2,5-dienyl]-1,3-dioxolan-4-yl]methyl carbonate has a molecular weight of 2191.69 g/mol, XLogP of 21.50, 46 rotatable bonds, 3 hydrogen bond donors, and 33 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;[(1R,2S,5R,7S,9S,11S,12S,15S,17S,18S,19S)-2-acetyloxy-9-ethenyl-15-[(2R,3S)-2-hydroxy-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;(4-nitrophenyl) [2-[(2Z,5Z)-octa-2,5-dienyl]-1,3-dioxolan-4-yl]methyl carbonate is sourced from PubChem (CID 161241058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).