3-[3-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-[[hydroxy-[[hydroxy-[3-[hydroxy-[[(2R,3R)-3-[hydroxy-[[(2S)-3-[hydroxy-[[(2R,3R)-3-hydroxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypropoxy]phosphoryl]oxymethoxy]phosphoryl]oxymethyl]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropyl 2-[2-[2-[2-[[6-oxo-6-[3-[2-(3-oxopentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate

C89H126N6O47P8S2 — CID 160723208

About 3-[3-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-[[hydroxy-[[hydroxy-[3-[hydroxy-[[(2R,3R)-3-[hydroxy-[[(2S)-3-[hydroxy-[[(2R,3R)-3-hydroxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypropoxy]phosphoryl]oxymethoxy]phosphoryl]oxymethyl]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropyl 2-[2-[2-[2-[[6-oxo-6-[3-[2-(3-oxopentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate

3-[3-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-[[hydroxy-[[hydroxy-[3-[hydroxy-[[(2R,3R)-3-[hydroxy-[[(2S)-3-[hydroxy-[[(2R,3R)-3-hydroxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypropoxy]phosphoryl]oxymethoxy]phosphoryl]oxymethyl]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropyl 2-[2-[2-[2-[[6-oxo-6-[3-[2-(3-oxopentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate (PubChem CID 160723208) has the molecular formula C89H126N6O47P8S2 and a molecular weight of 2343.91 g/mol. Its IUPAC name is 3-[3-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-[[hydroxy-[[hydroxy-[3-[hydroxy-[[(2R,3R)-3-[hydroxy-[[(2S)-3-[hydroxy-[[(2R,3R)-3-hydroxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypropoxy]phosphoryl]oxymethoxy]phosphoryl]oxymethyl]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropyl 2-[2-[2-[2-[[6-oxo-6-[3-[2-(3-oxopentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: 3-[3-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-[[hydroxy-[[hydroxy-[3-[hydroxy-[[(2R,3R)-3-[hydroxy-[[(2S)-3-[hydroxy-[[(2R,3R)-3-hydroxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypropoxy]phosphoryl]oxymethoxy]phosphoryl]oxymethyl]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropyl 2-[2-[2-[2-[[6-oxo-6-[3-[2-(3-oxopentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate
• PubChem CID: 160723208
• Molecular Formula: C89H126N6O47P8S2
• Molecular Weight: 2343.91 g/mol
• Exact Mass: 2342.50
• IUPAC Name: 3-[3-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-[[hydroxy-[[hydroxy-[3-[hydroxy-[[(2R,3R)-3-[hydroxy-[[(2S)-3-[hydroxy-[[(2R,3R)-3-hydroxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypropoxy]phosphoryl]oxymethoxy]phosphoryl]oxymethyl]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropyl 2-[2-[2-[2-[[6-oxo-6-[3-[2-(3-oxopentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate
• SMILES: CCC(=O)CCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCCCC(=O)NCCOCCOCCOCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCC(CCCCNC(=O)c1ccc3c(c1)C(=O)OC31c3ccc(O)cc3Oc3cc(O)ccc31)COP(=O)(O)OCOP(=O)(O)OCCCOP(=O)(O)OC[C@H]1OCC[C@H]1OP(O)(=S)OC[C@@H]1OCCC1OP(O)(=S)OC[C@H]1OCC[C@H]1O)c1ccccc1-2
• InChI: InChI=1S/C89H126N6O47P8S2/c1-2-65(96)27-40-118-45-33-95-86-68-16-4-3-15-64(68)55-94(74-18-6-5-17-69(74)85(86)92-93-95)84(101)20-8-7-19-83(100)90-32-44-119-46-47-120-48-49-121-50-51-131-144(106,107)127-36-11-34-125-143(104,105)126-35-12-37-128-145(108,109)132-56-62(14-9-10-31-91-87(102)63-21-24-71-70(52-63)88(103)140-89(71)72-25-22-66(97)53-78(72)139-79-54-67(98)23-26-73(79)89)57-133-148(114,115)138-61-137-147(112,113)130-39-13-38-129-146(110,111)134-59-81-76(29-42-123-81)141-150(117,152)136-60-82-77(30-43-124-82)142-149(116,151)135-58-80-75(99)28-41-122-80/h3-6,15-18,21-26,52-54,62,75-77,80-82,97-99H,2,7-14,19-20,27-51,55-61H2,1H3,(H,90,100)(H,91,102)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,151)(H,117,152)/t62?,75-,76-,77?,80-,81-,82+,149?,150?/m1/s1
• InChIKey: DJIMFKYXJCSZTR-VADDNMJCSA-N
• XLogP: 10.66
• TPSA: 699.06 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 44
• Rotatable Bonds: 72
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2343.91
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	44

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-[[hydroxy-[[hydroxy-[3-[hydroxy-[[(2R,3R)-3-[hydroxy-[[(2S)-3-[hydroxy-[[(2R,3R)-3-hydroxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypropoxy]phosphoryl]oxymethoxy]phosphoryl]oxymethyl]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropyl 2-[2-[2-[2-[[6-oxo-6-[3-[2-(3-oxopentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate?

The IUPAC name of 3-[3-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-[[hydroxy-[[hydroxy-[3-[hydroxy-[[(2R,3R)-3-[hydroxy-[[(2S)-3-[hydroxy-[[(2R,3R)-3-hydroxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypropoxy]phosphoryl]oxymethoxy]phosphoryl]oxymethyl]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropyl 2-[2-[2-[2-[[6-oxo-6-[3-[2-(3-oxopentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate (CID 160723208) is 3-[3-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-[[hydroxy-[[hydroxy-[3-[hydroxy-[[(2R,3R)-3-[hydroxy-[[(2S)-3-[hydroxy-[[(2R,3R)-3-hydroxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypropoxy]phosphoryl]oxymethoxy]phosphoryl]oxymethyl]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropyl 2-[2-[2-[2-[[6-oxo-6-[3-[2-(3-oxopentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate.

What is the SMILES notation for 3-[3-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-[[hydroxy-[[hydroxy-[3-[hydroxy-[[(2R,3R)-3-[hydroxy-[[(2S)-3-[hydroxy-[[(2R,3R)-3-hydroxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypropoxy]phosphoryl]oxymethoxy]phosphoryl]oxymethyl]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropyl 2-[2-[2-[2-[[6-oxo-6-[3-[2-(3-oxopentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate?

The canonical SMILES for 3-[3-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-[[hydroxy-[[hydroxy-[3-[hydroxy-[[(2R,3R)-3-[hydroxy-[[(2S)-3-[hydroxy-[[(2R,3R)-3-hydroxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypropoxy]phosphoryl]oxymethoxy]phosphoryl]oxymethyl]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropyl 2-[2-[2-[2-[[6-oxo-6-[3-[2-(3-oxopentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate is CCC(=O)CCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCCCC(=O)NCCOCCOCCOCCOP(=O)(O)OCCCOP(=O)(O)OCCCOP(=O)(O)OCC(CCCCNC(=O)c1ccc3c(c1)C(=O)OC31c3ccc(O)cc3Oc3cc(O)ccc31)COP(=O)(O)OCOP(=O)(O)OCCCOP(=O)(O)OC[C@H]1OCC[C@H]1OP(O)(=S)OC[C@@H]1OCCC1OP(O)(=S)OC[C@H]1OCC[C@H]1O)c1ccccc1-2.

What is the InChIKey of 3-[3-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-[[hydroxy-[[hydroxy-[3-[hydroxy-[[(2R,3R)-3-[hydroxy-[[(2S)-3-[hydroxy-[[(2R,3R)-3-hydroxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypropoxy]phosphoryl]oxymethoxy]phosphoryl]oxymethyl]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropyl 2-[2-[2-[2-[[6-oxo-6-[3-[2-(3-oxopentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate?

The InChIKey is DJIMFKYXJCSZTR-VADDNMJCSA-N. The full InChI is InChI=1S/C89H126N6O47P8S2/c1-2-65(96)27-40-118-45-33-95-86-68-16-4-3-15-64(68)55-94(74-18-6-5-17-69(74)85(86)92-93-95)84(101)20-8-7-19-83(100)90-32-44-119-46-47-120-48-49-121-50-51-131-144(106,107)127-36-11-34-125-143(104,105)126-35-12-37-128-145(108,109)132-56-62(14-9-10-31-91-87(102)63-21-24-71-70(52-63)88(103)140-89(71)72-25-22-66(97)53-78(72)139-79-54-67(98)23-26-73(79)89)57-133-148(114,115)138-61-137-147(112,113)130-39-13-38-129-146(110,111)134-59-81-76(29-42-123-81)141-150(117,152)136-60-82-77(30-43-124-82)142-149(116,151)135-58-80-75(99)28-41-122-80/h3-6,15-18,21-26,52-54,62,75-77,80-82,97-99H,2,7-14,19-20,27-51,55-61H2,1H3,(H,90,100)(H,91,102)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,151)(H,117,152)/t62?,75-,76-,77?,80-,81-,82+,149?,150?/m1/s1.

What are the key properties of 3-[3-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-[[hydroxy-[[hydroxy-[3-[hydroxy-[[(2R,3R)-3-[hydroxy-[[(2S)-3-[hydroxy-[[(2R,3R)-3-hydroxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypropoxy]phosphoryl]oxymethoxy]phosphoryl]oxymethyl]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropyl 2-[2-[2-[2-[[6-oxo-6-[3-[2-(3-oxopentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate?

3-[3-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-[[hydroxy-[[hydroxy-[3-[hydroxy-[[(2R,3R)-3-[hydroxy-[[(2S)-3-[hydroxy-[[(2R,3R)-3-hydroxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypropoxy]phosphoryl]oxymethoxy]phosphoryl]oxymethyl]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropyl 2-[2-[2-[2-[[6-oxo-6-[3-[2-(3-oxopentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate has a molecular weight of 2343.91 g/mol, XLogP of 10.66, 72 rotatable bonds, 13 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-[[hydroxy-[[hydroxy-[3-[hydroxy-[[(2R,3R)-3-[hydroxy-[[(2S)-3-[hydroxy-[[(2R,3R)-3-hydroxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypropoxy]phosphoryl]oxymethoxy]phosphoryl]oxymethyl]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxypropyl 2-[2-[2-[2-[[6-oxo-6-[3-[2-(3-oxopentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate is sourced from PubChem (CID 160723208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).