2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate

C81H129N9O41P4 — CID 118581590

IUPAC2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate
SMILESCC(C)CC(C(=O)NC(C(=O)NCCCn1cc(COCCC(=O)NCCC(=O)NC(CO)COP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OCOP(=O)(O)OCCCCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)nn1)C(C)(C)C)C(O)C(=O)NO
InChIInChI=1S/C81H129N9O41P4/c1-58(2)49-65(73(96)77(99)88-102)76(98)86-74(80(3,4)5)78(100)84-20-10-22-90-53-60(87-89-90)55-121-24-18-71(94)82-21-17-72(95)85-61(54-91)56-127-133(105,106)125-47-43-119-39-35-115-31-27-111-25-29-113-33-37-117-41-45-123-132(103,104)124-46-42-118-38-34-114-30-26-112-28-32-116-36-40-120-44-48-126-135(109,110)129-57-128-134(107,108)122-23-9-7-6-8-19-83-75(97)59-11-14-64-68(50-59)81(131-79(64)101)66-15-12-62(92)51-69(66)130-70-52-63(93)13-16-67(70)81/h11-16,50-53,58,61,65,73-74,91-93,96,102H,6-10,17-49,54-57H2,1-5H3,(H,82,94)(H,83,97)(H,84,100)(H,85,95)(H,86,98)(H,88,99)(H,103,104)(H,105,106)(H,107,108)(H,109,110)
InChIKeyLTOLXQMGWQVZDR-UHFFFAOYSA-N
MW2008.84 g/mol
LogP3.36
Rot. Bonds77

About 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate (PubChem CID 118581590) has the molecular formula C81H129N9O41P4 and a molecular weight of 2008.84 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate
PubChem CID118581590
Molecular FormulaC81H129N9O41P4
Molecular Weight2008.84 g/mol
Exact Mass2007.72
IUPAC Name2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate
SMILESCC(C)CC(C(=O)NC(C(=O)NCCCn1cc(COCCC(=O)NCCC(=O)NC(CO)COP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OCOP(=O)(O)OCCCCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)nn1)C(C)(C)C)C(O)C(=O)NO
InChIInChI=1S/C81H129N9O41P4/c1-58(2)49-65(73(96)77(99)88-102)76(98)86-74(80(3,4)5)78(100)84-20-10-22-90-53-60(87-89-90)55-121-24-18-71(94)82-21-17-72(95)85-61(54-91)56-127-133(105,106)125-47-43-119-39-35-115-31-27-111-25-29-113-33-37-117-41-45-123-132(103,104)124-46-42-118-38-34-114-30-26-112-28-32-116-36-40-120-44-48-126-135(109,110)129-57-128-134(107,108)122-23-9-7-6-8-19-83-75(97)59-11-14-64-68(50-59)81(131-79(64)101)66-15-12-62(92)51-69(66)130-70-52-63(93)13-16-67(70)81/h11-16,50-53,58,61,65,73-74,91-93,96,102H,6-10,17-49,54-57H2,1-5H3,(H,82,94)(H,83,97)(H,84,100)(H,85,95)(H,86,98)(H,88,99)(H,103,104)(H,105,106)(H,107,108)(H,109,110)
InChIKeyLTOLXQMGWQVZDR-UHFFFAOYSA-N
XLogP3.36
TPSA666.56 Ų
H-Bond Donors15
H-Bond Acceptors40
Rotatable Bonds77
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002008.84
LogP ≤ 53.36
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1040

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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate?
The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate (CID 118581590) is 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate is CC(C)CC(C(=O)NC(C(=O)NCCCn1cc(COCCC(=O)NCCC(=O)NC(CO)COP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OCOP(=O)(O)OCCCCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)nn1)C(C)(C)C)C(O)C(=O)NO.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate?
The InChIKey is LTOLXQMGWQVZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H129N9O41P4/c1-58(2)49-65(73(96)77(99)88-102)76(98)86-74(80(3,4)5)78(100)84-20-10-22-90-53-60(87-89-90)55-121-24-18-71(94)82-21-17-72(95)85-61(54-91)56-127-133(105,106)125-47-43-119-39-35-115-31-27-111-25-29-113-33-37-117-41-45-123-132(103,104)124-46-42-118-38-34-114-30-26-112-28-32-116-36-40-120-44-48-126-135(109,110)129-57-128-134(107,108)122-23-9-7-6-8-19-83-75(97)59-11-14-64-68(50-59)81(131-79(64)101)66-15-12-62(92)51-69(66)130-70-52-63(93)13-16-67(70)81/h11-16,50-53,58,61,65,73-74,91-93,96,102H,6-10,17-49,54-57H2,1-5H3,(H,82,94)(H,83,97)(H,84,100)(H,85,95)(H,86,98)(H,88,99)(H,103,104)(H,105,106)(H,107,108)(H,109,110).
What are the key properties of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate?
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate has a molecular weight of 2008.84 g/mol, XLogP of 3.36, 77 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexoxy-hydroxyphosphoryl]oxymethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [3-hydroxy-2-[3-[3-[[1-[3-[[2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]propyl]triazol-4-yl]methoxy]propanoylamino]propanoylamino]propyl] hydrogen phosphate is sourced from PubChem (CID 118581590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).