[(1S,2S,3R,4S,7R,9S,10S,12R)-12-acetyloxy-4-carboxyoxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3S,4S,7R,9S,10R,12R)-12-acetyloxy-4-carboxyoxy-1,9,10-trihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;bis((3S)-3-benzamido-2-[(4E,8E,12Z,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid)

C172H226N2O34 — CID 158246734

About [(1S,2S,3R,4S,7R,9S,10S,12R)-12-acetyloxy-4-carboxyoxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3S,4S,7R,9S,10R,12R)-12-acetyloxy-4-carboxyoxy-1,9,10-trihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;bis((3S)-3-benzamido-2-[(4E,8E,12Z,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid)

[(1S,2S,3R,4S,7R,9S,10S,12R)-12-acetyloxy-4-carboxyoxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3S,4S,7R,9S,10R,12R)-12-acetyloxy-4-carboxyoxy-1,9,10-trihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;bis((3S)-3-benzamido-2-[(4E,8E,12Z,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid) (PubChem CID 158246734) has the molecular formula C172H226N2O34 and a molecular weight of 2865.68 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R)-12-acetyloxy-4-carboxyoxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3S,4S,7R,9S,10R,12R)-12-acetyloxy-4-carboxyoxy-1,9,10-trihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;bis((3S)-3-benzamido-2-[(4E,8E,12Z,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid).

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-12-acetyloxy-4-carboxyoxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3S,4S,7R,9S,10R,12R)-12-acetyloxy-4-carboxyoxy-1,9,10-trihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;bis((3S)-3-benzamido-2-[(4E,8E,12Z,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid)
• PubChem CID: 158246734
• Molecular Formula: C172H226N2O34
• Molecular Weight: 2865.68 g/mol
• Exact Mass: 2863.60
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-12-acetyloxy-4-carboxyoxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3S,4S,7R,9S,10R,12R)-12-acetyloxy-4-carboxyoxy-1,9,10-trihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;bis((3S)-3-benzamido-2-[(4E,8E,12Z,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid)
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(O)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)CCC(C)=C1C3(C)C)[C@]1(OC(=O)O)CO[C@@H]1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C[C@H]3OC[C@@]3(OC(=O)O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CCC(C)=C1C2(C)C.CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C=C(\C)CC/C=C(\C)CCC(=O)OC(C(=O)O)[C@@H](NC(=O)c1ccccc1)c1ccccc1.CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C=C(\C)CC/C=C(\C)CCC(=O)OC(C(=O)O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C57H78O12.2C43H57NO5.C29H34O12/c1-36(2)20-17-23-39(5)26-18-24-37(3)21-15-16-22-38(4)25-19-27-40(6)30-31-46(59)67-44-34-45-56(35-65-45,69-53(62)63)49-51(68-52(61)43-28-13-12-14-29-43)57(64)33-32-41(7)47(54(57,9)10)48(66-42(8)58)50(60)55(44,49)11;2*1-32(2)18-15-21-35(5)24-16-22-33(3)19-13-14-20-34(4)23-17-25-36(6)30-31-39(45)49-41(43(47)48)40(37-26-9-7-10-27-37)44-42(46)38-28-11-8-12-29-38;1-14-10-11-28(36)23(40-24(33)16-8-6-5-7-9-16)21-27(41-25(34)35)13-38-18(27)12-17(31)29(21,37)22(32)20(39-15(2)30)19(14)26(28,3)4/h12-14,20-22,26-29,44-45,48-49,51,64H,15-19,23-25,30-35H2,1-11H3,(H,62,63);2*7-12,18-20,24-29,40-41H,13-17,21-23,30-31H2,1-6H3,(H,44,46)(H,47,48);5-9,17-18,20-21,23,31,36-37H,10-13H2,1-4H3,(H,34,35)/b37-21+,38-22+,39-26+,40-27+;2*33-19-,34-20+,35-24+,36-25+;/t44-,45+,48+,49-,51-,55+,56-,57+;2*40-,41?;17-,18+,20+,21+,23-,27-,28+,29-/m0000/s1
• InChIKey: GGFAWJFZXKKCOM-IHKLEPLZSA-N
• XLogP: 35.17
• TPSA: 543.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 66
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2865.68
LogP ≤ 5	35.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

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)-12-acetyloxy-4-carboxyoxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3S,4S,7R,9S,10R,12R)-12-acetyloxy-4-carboxyoxy-1,9,10-trihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;bis((3S)-3-benzamido-2-[(4E,8E,12Z,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid)?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R)-12-acetyloxy-4-carboxyoxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3S,4S,7R,9S,10R,12R)-12-acetyloxy-4-carboxyoxy-1,9,10-trihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;bis((3S)-3-benzamido-2-[(4E,8E,12Z,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid) (CID 158246734) is [(1S,2S,3R,4S,7R,9S,10S,12R)-12-acetyloxy-4-carboxyoxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3S,4S,7R,9S,10R,12R)-12-acetyloxy-4-carboxyoxy-1,9,10-trihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;bis((3S)-3-benzamido-2-[(4E,8E,12Z,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid).

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R)-12-acetyloxy-4-carboxyoxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3S,4S,7R,9S,10R,12R)-12-acetyloxy-4-carboxyoxy-1,9,10-trihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;bis((3S)-3-benzamido-2-[(4E,8E,12Z,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid)?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R)-12-acetyloxy-4-carboxyoxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3S,4S,7R,9S,10R,12R)-12-acetyloxy-4-carboxyoxy-1,9,10-trihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;bis((3S)-3-benzamido-2-[(4E,8E,12Z,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid) is CC(=O)O[C@H]1C(=O)[C@@]2(O)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)CCC(C)=C1C3(C)C)[C@]1(OC(=O)O)CO[C@@H]1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C[C@H]3OC[C@@]3(OC(=O)O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CCC(C)=C1C2(C)C.CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C=C(\C)CC/C=C(\C)CCC(=O)OC(C(=O)O)[C@@H](NC(=O)c1ccccc1)c1ccccc1.CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C=C(\C)CC/C=C(\C)CCC(=O)OC(C(=O)O)[C@@H](NC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R)-12-acetyloxy-4-carboxyoxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3S,4S,7R,9S,10R,12R)-12-acetyloxy-4-carboxyoxy-1,9,10-trihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;bis((3S)-3-benzamido-2-[(4E,8E,12Z,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid)?

The InChIKey is GGFAWJFZXKKCOM-IHKLEPLZSA-N. The full InChI is InChI=1S/C57H78O12.2C43H57NO5.C29H34O12/c1-36(2)20-17-23-39(5)26-18-24-37(3)21-15-16-22-38(4)25-19-27-40(6)30-31-46(59)67-44-34-45-56(35-65-45,69-53(62)63)49-51(68-52(61)43-28-13-12-14-29-43)57(64)33-32-41(7)47(54(57,9)10)48(66-42(8)58)50(60)55(44,49)11;2*1-32(2)18-15-21-35(5)24-16-22-33(3)19-13-14-20-34(4)23-17-25-36(6)30-31-39(45)49-41(43(47)48)40(37-26-9-7-10-27-37)44-42(46)38-28-11-8-12-29-38;1-14-10-11-28(36)23(40-24(33)16-8-6-5-7-9-16)21-27(41-25(34)35)13-38-18(27)12-17(31)29(21,37)22(32)20(39-15(2)30)19(14)26(28,3)4/h12-14,20-22,26-29,44-45,48-49,51,64H,15-19,23-25,30-35H2,1-11H3,(H,62,63);2*7-12,18-20,24-29,40-41H,13-17,21-23,30-31H2,1-6H3,(H,44,46)(H,47,48);5-9,17-18,20-21,23,31,36-37H,10-13H2,1-4H3,(H,34,35)/b37-21+,38-22+,39-26+,40-27+;2*33-19-,34-20+,35-24+,36-25+;/t44-,45+,48+,49-,51-,55+,56-,57+;2*40-,41?;17-,18+,20+,21+,23-,27-,28+,29-/m0000/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R)-12-acetyloxy-4-carboxyoxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3S,4S,7R,9S,10R,12R)-12-acetyloxy-4-carboxyoxy-1,9,10-trihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;bis((3S)-3-benzamido-2-[(4E,8E,12Z,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid)?

[(1S,2S,3R,4S,7R,9S,10S,12R)-12-acetyloxy-4-carboxyoxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3S,4S,7R,9S,10R,12R)-12-acetyloxy-4-carboxyoxy-1,9,10-trihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;bis((3S)-3-benzamido-2-[(4E,8E,12Z,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid) has a molecular weight of 2865.68 g/mol, XLogP of 35.17, 66 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R)-12-acetyloxy-4-carboxyoxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3S,4S,7R,9S,10R,12R)-12-acetyloxy-4-carboxyoxy-1,9,10-trihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;bis((3S)-3-benzamido-2-[(4E,8E,12Z,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoyl]oxy-3-phenylpropanoic acid) is sourced from PubChem (CID 158246734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).