[2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate

C65H74N2O32P6-6 — CID 171441633

IUPAC[2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate
SMILESCCOP(=O)([O-])OCC(CCCCNC(=O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)COP(=O)([O-])OCCCOP(=O)([O-])OCCOP(=O)([O-])OCCCOP(=O)([O-])OCC(CCCCNC(=O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)COP(=O)([O-])OC
InChIInChI=1S/C65H80N2O32P6/c1-3-87-101(76,77)95-41-45(13-5-7-27-67-65(73)49-17-9-15-47(35-49)63-56-24-20-52(70)38-60(56)99-61-39-53(71)21-25-57(61)63)43-97-105(84,85)91-31-11-29-89-103(80,81)93-33-32-92-102(78,79)88-28-10-30-90-104(82,83)96-42-44(40-94-100(74,75)86-2)12-4-6-26-66-64(72)48-16-8-14-46(34-48)62-54-22-18-50(68)36-58(54)98-59-37-51(69)19-23-55(59)62/h8-9,14-25,34-39,44-45,68,70H,3-7,10-13,26-33,40-43H2,1-2H3,(H,66,72)(H,67,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)/p-6
InChIKeyFIUDPVAYYAQMIS-UHFFFAOYSA-H
MW1581.13 g/mol
LogP8.03
Rot. Bonds46

About [2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate

[2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate (PubChem CID 171441633) has the molecular formula C65H74N2O32P6-6 and a molecular weight of 1581.13 g/mol. Its IUPAC name is [2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate.

Molecular Properties

Compound Name[2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate
PubChem CID171441633
Molecular FormulaC65H74N2O32P6-6
Molecular Weight1581.13 g/mol
Exact Mass1580.27
IUPAC Name[2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate
SMILESCCOP(=O)([O-])OCC(CCCCNC(=O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)COP(=O)([O-])OCCCOP(=O)([O-])OCCOP(=O)([O-])OCCCOP(=O)([O-])OCC(CCCCNC(=O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)COP(=O)([O-])OC
InChIInChI=1S/C65H80N2O32P6/c1-3-87-101(76,77)95-41-45(13-5-7-27-67-65(73)49-17-9-15-47(35-49)63-56-24-20-52(70)38-60(56)99-61-39-53(71)21-25-57(61)63)43-97-105(84,85)91-31-11-29-89-103(80,81)93-33-32-92-102(78,79)88-28-10-30-90-104(82,83)96-42-44(40-94-100(74,75)86-2)12-4-6-26-66-64(72)48-16-8-14-46(34-48)62-54-22-18-50(68)36-58(54)98-59-37-51(69)19-23-55(59)62/h8-9,14-25,34-39,44-45,68,70H,3-7,10-13,26-33,40-43H2,1-2H3,(H,66,72)(H,67,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)/p-6
InChIKeyFIUDPVAYYAQMIS-UHFFFAOYSA-H
XLogP8.03
TPSA510.62 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds46
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.13
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate?
The IUPAC name of [2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate (CID 171441633) is [2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate.
What is the SMILES notation for [2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate?
The canonical SMILES for [2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate is CCOP(=O)([O-])OCC(CCCCNC(=O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)COP(=O)([O-])OCCCOP(=O)([O-])OCCOP(=O)([O-])OCCCOP(=O)([O-])OCC(CCCCNC(=O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)COP(=O)([O-])OC.
What is the InChIKey of [2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate?
The InChIKey is FIUDPVAYYAQMIS-UHFFFAOYSA-H. The full InChI is InChI=1S/C65H80N2O32P6/c1-3-87-101(76,77)95-41-45(13-5-7-27-67-65(73)49-17-9-15-47(35-49)63-56-24-20-52(70)38-60(56)99-61-39-53(71)21-25-57(61)63)43-97-105(84,85)91-31-11-29-89-103(80,81)93-33-32-92-102(78,79)88-28-10-30-90-104(82,83)96-42-44(40-94-100(74,75)86-2)12-4-6-26-66-64(72)48-16-8-14-46(34-48)62-54-22-18-50(68)36-58(54)98-59-37-51(69)19-23-55(59)62/h8-9,14-25,34-39,44-45,68,70H,3-7,10-13,26-33,40-43H2,1-2H3,(H,66,72)(H,67,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)/p-6.
What are the key properties of [2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate?
[2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate has a molecular weight of 1581.13 g/mol, XLogP of 8.03, 46 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate is sourced from PubChem (CID 171441633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).