[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl] [2-[[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamoyl]quinolin-3-yl]oxymethyl hydrogen phosphate

C76H104N16O27P2 — CID 172505870

About [2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl] [2-[[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamoyl]quinolin-3-yl]oxymethyl hydrogen phosphate

[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl] [2-[[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamoyl]quinolin-3-yl]oxymethyl hydrogen phosphate (PubChem CID 172505870) has the molecular formula C76H104N16O27P2 and a molecular weight of 1735.70 g/mol. Its IUPAC name is [2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl] [2-[[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamoyl]quinolin-3-yl]oxymethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl] [2-[[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamoyl]quinolin-3-yl]oxymethyl hydrogen phosphate
• PubChem CID: 172505870
• Molecular Formula: C76H104N16O27P2
• Molecular Weight: 1735.70 g/mol
• Exact Mass: 1734.67
• IUPAC Name: [2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl] [2-[[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamoyl]quinolin-3-yl]oxymethyl hydrogen phosphate
• SMILES: CC(C)[C@H]1C(=O)NC[C@@H](NC(=O)c2nc3ccccc3cc2OCOP(=O)(O)OP(=O)(O)OCCNC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)NC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C
• InChI: InChI=1S/C76H104N16O27P2/c1-46(2)67-73(105)78-39-52(84-71(103)65-56(93)37-48-17-9-11-19-50(48)82-65)75(107)90-27-15-13-21-54(90)69(101)80-41-61(97)87(6)44-64(100)89(8)68(47(3)4)74(106)79-40-53(76(108)91-28-16-14-22-55(91)70(102)81-42-62(98)86(5)43-63(99)88(67)7)85-72(104)66-57(38-49-18-10-12-20-51(49)83-66)116-45-118-121(111,112)119-120(109,110)117-31-26-77-58(94)25-30-113-33-35-115-36-34-114-32-29-92-59(95)23-24-60(92)96/h9-12,17-20,23-24,37-38,46-47,52-55,67-68,93H,13-16,21-22,25-36,39-45H2,1-8H3,(H,77,94)(H,78,105)(H,79,106)(H,80,101)(H,81,102)(H,84,103)(H,85,104)(H,109,110)(H,111,112)/t52-,53-,54+,55+,67+,68+/m1/s1
• InChIKey: PLPPSGGFHLPCLO-CDBXXDSZSA-N
• XLogP: -1.42
• TPSA: 548.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1735.70
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl] [2-[[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamoyl]quinolin-3-yl]oxymethyl hydrogen phosphate?

The IUPAC name of [2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl] [2-[[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamoyl]quinolin-3-yl]oxymethyl hydrogen phosphate (CID 172505870) is [2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl] [2-[[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamoyl]quinolin-3-yl]oxymethyl hydrogen phosphate.

What is the SMILES notation for [2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl] [2-[[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamoyl]quinolin-3-yl]oxymethyl hydrogen phosphate?

The canonical SMILES for [2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl] [2-[[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamoyl]quinolin-3-yl]oxymethyl hydrogen phosphate is CC(C)[C@H]1C(=O)NC[C@@H](NC(=O)c2nc3ccccc3cc2OCOP(=O)(O)OP(=O)(O)OCCNC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)NC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C.

What is the InChIKey of [2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl] [2-[[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamoyl]quinolin-3-yl]oxymethyl hydrogen phosphate?

The InChIKey is PLPPSGGFHLPCLO-CDBXXDSZSA-N. The full InChI is InChI=1S/C76H104N16O27P2/c1-46(2)67-73(105)78-39-52(84-71(103)65-56(93)37-48-17-9-11-19-50(48)82-65)75(107)90-27-15-13-21-54(90)69(101)80-41-61(97)87(6)44-64(100)89(8)68(47(3)4)74(106)79-40-53(76(108)91-28-16-14-22-55(91)70(102)81-42-62(98)86(5)43-63(99)88(67)7)85-72(104)66-57(38-49-18-10-12-20-51(49)83-66)116-45-118-121(111,112)119-120(109,110)117-31-26-77-58(94)25-30-113-33-35-115-36-34-114-32-29-92-59(95)23-24-60(92)96/h9-12,17-20,23-24,37-38,46-47,52-55,67-68,93H,13-16,21-22,25-36,39-45H2,1-8H3,(H,77,94)(H,78,105)(H,79,106)(H,80,101)(H,81,102)(H,84,103)(H,85,104)(H,109,110)(H,111,112)/t52-,53-,54+,55+,67+,68+/m1/s1.

What are the key properties of [2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl] [2-[[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamoyl]quinolin-3-yl]oxymethyl hydrogen phosphate?

[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl] [2-[[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamoyl]quinolin-3-yl]oxymethyl hydrogen phosphate has a molecular weight of 1735.70 g/mol, XLogP of -1.42, 28 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl] [2-[[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamoyl]quinolin-3-yl]oxymethyl hydrogen phosphate is sourced from PubChem (CID 172505870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).