[4-[[3-[[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxo-5-[[(5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl [2-[(2S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate

C64H92N4O21 — CID 139308247

About [4-[[3-[[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxo-5-[[(5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl [2-[(2S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate

[4-[[3-[[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxo-5-[[(5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl [2-[(2S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate (PubChem CID 139308247) has the molecular formula C64H92N4O21 and a molecular weight of 1253.45 g/mol. Its IUPAC name is [4-[[3-[[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxo-5-[[(5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl [2-[(2S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate.

Molecular Properties

• Compound Name: [4-[[3-[[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxo-5-[[(5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl [2-[(2S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate
• PubChem CID: 139308247
• Molecular Formula: C64H92N4O21
• Molecular Weight: 1253.45 g/mol
• Exact Mass: 1252.63
• IUPAC Name: [4-[[3-[[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxo-5-[[(5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl [2-[(2S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate
• SMILES: CCCC1OC2C[C@H]3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)COC(=O)OCc2ccc(NC(=O)CC(NC(=O)C(CCOCCOCCOCCOCCN3C(=O)C=CC3=O)CCC(=O)NCCC(O)C(O)[C@H](O)CO)C(C)C)cc2)O1
• InChI: InChI=1S/C64H92N4O21/c1-6-7-57-88-52-33-46-45-14-11-42-32-44(70)18-21-62(42,4)58(45)49(72)35-63(46,5)64(52,89-57)51(74)38-87-61(81)86-37-40-8-12-43(13-9-40)66-54(76)34-47(39(2)3)67-60(80)41(10-15-53(75)65-22-19-48(71)59(79)50(73)36-69)20-24-82-26-28-84-30-31-85-29-27-83-25-23-68-55(77)16-17-56(68)78/h8-9,12-13,16-18,21,32,39,41,45-50,52,57-59,69,71-73,79H,6-7,10-11,14-15,19-20,22-31,33-38H2,1-5H3,(H,65,75)(H,66,76)(H,67,80)/t41?,45?,46-,47?,48?,49?,50+,52?,57?,58?,59?,62?,63?,64?/m0/s1
• InChIKey: ADNMPKLPWNINDP-ZBDWJKSQSA-N
• XLogP: 2.91
• TPSA: 350.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 37
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.45
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxo-5-[[(5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl [2-[(2S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate?

The IUPAC name of [4-[[3-[[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxo-5-[[(5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl [2-[(2S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate (CID 139308247) is [4-[[3-[[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxo-5-[[(5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl [2-[(2S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate.

What is the SMILES notation for [4-[[3-[[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxo-5-[[(5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl [2-[(2S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate?

The canonical SMILES for [4-[[3-[[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxo-5-[[(5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl [2-[(2S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate is CCCC1OC2C[C@H]3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)COC(=O)OCc2ccc(NC(=O)CC(NC(=O)C(CCOCCOCCOCCOCCN3C(=O)C=CC3=O)CCC(=O)NCCC(O)C(O)[C@H](O)CO)C(C)C)cc2)O1.

What is the InChIKey of [4-[[3-[[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxo-5-[[(5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl [2-[(2S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate?

The InChIKey is ADNMPKLPWNINDP-ZBDWJKSQSA-N. The full InChI is InChI=1S/C64H92N4O21/c1-6-7-57-88-52-33-46-45-14-11-42-32-44(70)18-21-62(42,4)58(45)49(72)35-63(46,5)64(52,89-57)51(74)38-87-61(81)86-37-40-8-12-43(13-9-40)66-54(76)34-47(39(2)3)67-60(80)41(10-15-53(75)65-22-19-48(71)59(79)50(73)36-69)20-24-82-26-28-84-30-31-85-29-27-83-25-23-68-55(77)16-17-56(68)78/h8-9,12-13,16-18,21,32,39,41,45-50,52,57-59,69,71-73,79H,6-7,10-11,14-15,19-20,22-31,33-38H2,1-5H3,(H,65,75)(H,66,76)(H,67,80)/t41?,45?,46-,47?,48?,49?,50+,52?,57?,58?,59?,62?,63?,64?/m0/s1.

What are the key properties of [4-[[3-[[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxo-5-[[(5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl [2-[(2S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate?

[4-[[3-[[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxo-5-[[(5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl [2-[(2S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate has a molecular weight of 1253.45 g/mol, XLogP of 2.91, 37 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxo-5-[[(5R)-3,4,5,6-tetrahydroxyhexyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl [2-[(2S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate is sourced from PubChem (CID 139308247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).