4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl] butanedioate;4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid

C116H169N3O36 — CID 160554630

About 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl] butanedioate;4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl] butanedioate;4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid (PubChem CID 160554630) has the molecular formula C116H169N3O36 and a molecular weight of 2181.61 g/mol. Its IUPAC name is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl] butanedioate;4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl] butanedioate;4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid
• PubChem CID: 160554630
• Molecular Formula: C116H169N3O36
• Molecular Weight: 2181.61 g/mol
• Exact Mass: 2180.15
• IUPAC Name: 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl] butanedioate;4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](OC(=O)CCC(=O)O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C1C)[C@H]3C[C@@H]1CCC(OCCO)[C@H](OC)C1.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](OC(=O)CCC(=O)ON2C(=O)CCC2=O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C1C)[C@H]3C[C@@H]1CC[C@@H](OCCO)[C@H](OC)C1
• InChI: InChI=1S/C60H86N2O19.C56H83NO17/c1-34-14-11-10-12-15-35(2)46(74-7)32-41-19-17-39(6)60(73,80-41)57(70)58(71)61-25-13-16-42-43(30-40-18-20-45(77-27-26-63)48(31-40)75-8)47(78-59(72)53(42)61)33-44(64)36(3)29-38(5)55(56(76-9)54(69)37(4)28-34)79-51(67)23-24-52(68)81-62-49(65)21-22-50(62)66;1-32-14-11-10-12-15-33(2)44(68-7)30-39-19-17-37(6)56(67,74-39)53(64)54(65)57-23-13-16-40-41(28-38-18-20-43(71-25-24-58)46(29-38)69-8)45(72-55(66)49(40)57)31-42(59)34(3)27-36(5)51(73-48(62)22-21-47(60)61)52(70-9)50(63)35(4)26-32/h10-12,14-15,29,34,36-37,39-43,45-48,53,55-56,63,73H,13,16-28,30-33H2,1-9H3;10-12,14-15,27,32,34-35,37-41,43-46,49,51-52,58,67H,13,16-26,28-31H2,1-9H3,(H,60,61)/b12-10-,14-11-,35-15?,38-29-;12-10-,14-11-,33-15?,36-27-/t34-,36-,37-,39-,40+,41+,42?,43+,45-,46+,47+,48-,53+,55-,56+,60-;32-,34-,35-,37-,38+,39+,40?,41+,43?,44+,45+,46-,49+,51-,52+,56-/m11/s1
• InChIKey: QYNCPPJYAYDGJU-UCVLNUPLSA-N
• XLogP: 11.19
• TPSA: 522.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2181.61
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl] butanedioate;4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid?

The IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl] butanedioate;4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid (CID 160554630) is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl] butanedioate;4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl] butanedioate;4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid?

The canonical SMILES for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl] butanedioate;4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](OC(=O)CCC(=O)O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C1C)[C@H]3C[C@@H]1CCC(OCCO)[C@H](OC)C1.CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](OC(=O)CCC(=O)ON2C(=O)CCC2=O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C1C)[C@H]3C[C@@H]1CC[C@@H](OCCO)[C@H](OC)C1.

What is the InChIKey of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl] butanedioate;4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid?

The InChIKey is QYNCPPJYAYDGJU-UCVLNUPLSA-N. The full InChI is InChI=1S/C60H86N2O19.C56H83NO17/c1-34-14-11-10-12-15-35(2)46(74-7)32-41-19-17-39(6)60(73,80-41)57(70)58(71)61-25-13-16-42-43(30-40-18-20-45(77-27-26-63)48(31-40)75-8)47(78-59(72)53(42)61)33-44(64)36(3)29-38(5)55(56(76-9)54(69)37(4)28-34)79-51(67)23-24-52(68)81-62-49(65)21-22-50(62)66;1-32-14-11-10-12-15-33(2)44(68-7)30-39-19-17-37(6)56(67,74-39)53(64)54(65)57-23-13-16-40-41(28-38-18-20-43(71-25-24-58)46(29-38)69-8)45(72-55(66)49(40)57)31-42(59)34(3)27-36(5)51(73-48(62)22-21-47(60)61)52(70-9)50(63)35(4)26-32/h10-12,14-15,29,34,36-37,39-43,45-48,53,55-56,63,73H,13,16-28,30-33H2,1-9H3;10-12,14-15,27,32,34-35,37-41,43-46,49,51-52,58,67H,13,16-26,28-31H2,1-9H3,(H,60,61)/b12-10-,14-11-,35-15?,38-29-;12-10-,14-11-,33-15?,36-27-/t34-,36-,37-,39-,40+,41+,42?,43+,45-,46+,47+,48-,53+,55-,56+,60-;32-,34-,35-,37-,38+,39+,40?,41+,43?,44+,45+,46-,49+,51-,52+,56-/m11/s1.

What are the key properties of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl] butanedioate;4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid?

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl] butanedioate;4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid has a molecular weight of 2181.61 g/mol, XLogP of 11.19, 25 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl] butanedioate;4-[[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,30S,32S,35R,37S)-1-hydroxy-37-[[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-18-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 160554630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).