nonacosasodium;[2,4-bis[[hydroxy(oxido)phosphoryl]oxy]-3,5-bis[[methoxy(oxido)phosphoryl]oxy]-6-phosphonooxycyclohexyl]oxy-methylphosphinate;[10-[hydroxy(oxido)phosphoryl]oxy-4,6,13,15-tetraoxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate;bis(4-hydroxy-6,11,13,18,20-pentaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide)

C27H40Na29O87P24+7 — CID 158982465

About nonacosasodium;[2,4-bis[[hydroxy(oxido)phosphoryl]oxy]-3,5-bis[[methoxy(oxido)phosphoryl]oxy]-6-phosphonooxycyclohexyl]oxy-methylphosphinate;[10-[hydroxy(oxido)phosphoryl]oxy-4,6,13,15-tetraoxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate;bis(4-hydroxy-6,11,13,18,20-pentaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide)

nonacosasodium;[2,4-bis[[hydroxy(oxido)phosphoryl]oxy]-3,5-bis[[methoxy(oxido)phosphoryl]oxy]-6-phosphonooxycyclohexyl]oxy-methylphosphinate;[10-[hydroxy(oxido)phosphoryl]oxy-4,6,13,15-tetraoxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate;bis(4-hydroxy-6,11,13,18,20-pentaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide) (PubChem CID 158982465) has the molecular formula C27H40Na29O87P24+7 and a molecular weight of 3166.62 g/mol. Its IUPAC name is nonacosasodium;[2,4-bis[[hydroxy(oxido)phosphoryl]oxy]-3,5-bis[[methoxy(oxido)phosphoryl]oxy]-6-phosphonooxycyclohexyl]oxy-methylphosphinate;[10-[hydroxy(oxido)phosphoryl]oxy-4,6,13,15-tetraoxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate;bis(4-hydroxy-6,11,13,18,20-pentaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide).

Molecular Properties

• Compound Name: nonacosasodium;[2,4-bis[[hydroxy(oxido)phosphoryl]oxy]-3,5-bis[[methoxy(oxido)phosphoryl]oxy]-6-phosphonooxycyclohexyl]oxy-methylphosphinate;[10-[hydroxy(oxido)phosphoryl]oxy-4,6,13,15-tetraoxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate;bis(4-hydroxy-6,11,13,18,20-pentaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide)
• PubChem CID: 158982465
• Molecular Formula: C27H40Na29O87P24+7
• Molecular Weight: 3166.62 g/mol
• Exact Mass: 3165.94
• IUPAC Name: nonacosasodium;[2,4-bis[[hydroxy(oxido)phosphoryl]oxy]-3,5-bis[[methoxy(oxido)phosphoryl]oxy]-6-phosphonooxycyclohexyl]oxy-methylphosphinate;[10-[hydroxy(oxido)phosphoryl]oxy-4,6,13,15-tetraoxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate;bis(4-hydroxy-6,11,13,18,20-pentaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide)
• SMILES: COP(=O)([O-])OC1C(OP(=O)([O-])O)C(OP(C)(=O)[O-])C(OP(=O)(O)O)C(OP(=O)([O-])OC)C1OP(=O)([O-])O.O=P([O-])([O-])OC1C(OP(=O)([O-])O)C2OP(=O)([O-])OP(=O)([O-])OC2C2OP(=O)([O-])OP(=O)([O-])OC12.O=P1([O-])OC2C3OP(=O)([O-])OP(=O)([O-])OC3C3OP(=O)(O)OP(=O)([O-])OC3C2OP(=O)([O-])O1.O=P1([O-])OC2C3OP(=O)([O-])OP(=O)([O-])OC3C3OP(=O)(O)OP(=O)([O-])OC3C2OP(=O)([O-])O1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C9H24O23P6.C6H14O22P6.2C6H12O21P6.29Na/c1-25-37(21,22)31-8-5(28-34(12,13)14)4(27-33(3,10)11)6(29-35(15,16)17)9(32-38(23,24)26-2)7(8)30-36(18,19)20;7-29(8,9)21-1-2(22-30(10,11)12)4-6(26-34(19,20)28-32(15,16)24-4)5-3(1)23-31(13,14)27-33(17,18)25-5;2*7-28(8)19-1-2(20-29(9,10)25-28)4-6(24-33(17,18)27-32(15,16)23-4)5-3(1)21-30(11,12)26-31(13,14)22-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-9H,1-3H3,(H,10,11)(H,21,22)(H,23,24)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);1-6H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H2,7,8,9)(H2,10,11,12);2*1-6H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18);;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;29*+1/p-22
• InChIKey: XWCYWTLRYPYKCF-UHFFFAOYSA-A
• XLogP: -102.92
• TPSA: 1372.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 80
• Rotatable Bonds: 18
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3166.62
LogP ≤ 5	-102.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	80

Frequently Asked Questions

What is the IUPAC name of nonacosasodium;[2,4-bis[[hydroxy(oxido)phosphoryl]oxy]-3,5-bis[[methoxy(oxido)phosphoryl]oxy]-6-phosphonooxycyclohexyl]oxy-methylphosphinate;[10-[hydroxy(oxido)phosphoryl]oxy-4,6,13,15-tetraoxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate;bis(4-hydroxy-6,11,13,18,20-pentaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide)?

The IUPAC name of nonacosasodium;[2,4-bis[[hydroxy(oxido)phosphoryl]oxy]-3,5-bis[[methoxy(oxido)phosphoryl]oxy]-6-phosphonooxycyclohexyl]oxy-methylphosphinate;[10-[hydroxy(oxido)phosphoryl]oxy-4,6,13,15-tetraoxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate;bis(4-hydroxy-6,11,13,18,20-pentaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide) (CID 158982465) is nonacosasodium;[2,4-bis[[hydroxy(oxido)phosphoryl]oxy]-3,5-bis[[methoxy(oxido)phosphoryl]oxy]-6-phosphonooxycyclohexyl]oxy-methylphosphinate;[10-[hydroxy(oxido)phosphoryl]oxy-4,6,13,15-tetraoxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate;bis(4-hydroxy-6,11,13,18,20-pentaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide).

What is the SMILES notation for nonacosasodium;[2,4-bis[[hydroxy(oxido)phosphoryl]oxy]-3,5-bis[[methoxy(oxido)phosphoryl]oxy]-6-phosphonooxycyclohexyl]oxy-methylphosphinate;[10-[hydroxy(oxido)phosphoryl]oxy-4,6,13,15-tetraoxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate;bis(4-hydroxy-6,11,13,18,20-pentaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide)?

The canonical SMILES for nonacosasodium;[2,4-bis[[hydroxy(oxido)phosphoryl]oxy]-3,5-bis[[methoxy(oxido)phosphoryl]oxy]-6-phosphonooxycyclohexyl]oxy-methylphosphinate;[10-[hydroxy(oxido)phosphoryl]oxy-4,6,13,15-tetraoxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate;bis(4-hydroxy-6,11,13,18,20-pentaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide) is COP(=O)([O-])OC1C(OP(=O)([O-])O)C(OP(C)(=O)[O-])C(OP(=O)(O)O)C(OP(=O)([O-])OC)C1OP(=O)([O-])O.O=P([O-])([O-])OC1C(OP(=O)([O-])O)C2OP(=O)([O-])OP(=O)([O-])OC2C2OP(=O)([O-])OP(=O)([O-])OC12.O=P1([O-])OC2C3OP(=O)([O-])OP(=O)([O-])OC3C3OP(=O)(O)OP(=O)([O-])OC3C2OP(=O)([O-])O1.O=P1([O-])OC2C3OP(=O)([O-])OP(=O)([O-])OC3C3OP(=O)(O)OP(=O)([O-])OC3C2OP(=O)([O-])O1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of nonacosasodium;[2,4-bis[[hydroxy(oxido)phosphoryl]oxy]-3,5-bis[[methoxy(oxido)phosphoryl]oxy]-6-phosphonooxycyclohexyl]oxy-methylphosphinate;[10-[hydroxy(oxido)phosphoryl]oxy-4,6,13,15-tetraoxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate;bis(4-hydroxy-6,11,13,18,20-pentaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide)?

The InChIKey is XWCYWTLRYPYKCF-UHFFFAOYSA-A. The full InChI is InChI=1S/C9H24O23P6.C6H14O22P6.2C6H12O21P6.29Na/c1-25-37(21,22)31-8-5(28-34(12,13)14)4(27-33(3,10)11)6(29-35(15,16)17)9(32-38(23,24)26-2)7(8)30-36(18,19)20;7-29(8,9)21-1-2(22-30(10,11)12)4-6(26-34(19,20)28-32(15,16)24-4)5-3(1)23-31(13,14)27-33(17,18)25-5;2*7-28(8)19-1-2(20-29(9,10)25-28)4-6(24-33(17,18)27-32(15,16)23-4)5-3(1)21-30(11,12)26-31(13,14)22-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-9H,1-3H3,(H,10,11)(H,21,22)(H,23,24)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);1-6H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H2,7,8,9)(H2,10,11,12);2*1-6H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18);;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;29*+1/p-22.

What are the key properties of nonacosasodium;[2,4-bis[[hydroxy(oxido)phosphoryl]oxy]-3,5-bis[[methoxy(oxido)phosphoryl]oxy]-6-phosphonooxycyclohexyl]oxy-methylphosphinate;[10-[hydroxy(oxido)phosphoryl]oxy-4,6,13,15-tetraoxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate;bis(4-hydroxy-6,11,13,18,20-pentaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide)?

nonacosasodium;[2,4-bis[[hydroxy(oxido)phosphoryl]oxy]-3,5-bis[[methoxy(oxido)phosphoryl]oxy]-6-phosphonooxycyclohexyl]oxy-methylphosphinate;[10-[hydroxy(oxido)phosphoryl]oxy-4,6,13,15-tetraoxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate;bis(4-hydroxy-6,11,13,18,20-pentaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide) has a molecular weight of 3166.62 g/mol, XLogP of -102.92, 18 rotatable bonds, 7 hydrogen bond donors, and 80 hydrogen bond acceptors.

Where does this data come from?

All data for nonacosasodium;[2,4-bis[[hydroxy(oxido)phosphoryl]oxy]-3,5-bis[[methoxy(oxido)phosphoryl]oxy]-6-phosphonooxycyclohexyl]oxy-methylphosphinate;[10-[hydroxy(oxido)phosphoryl]oxy-4,6,13,15-tetraoxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate;bis(4-hydroxy-6,11,13,18,20-pentaoxido-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane 4,6,11,13,18,20-hexaoxide) is sourced from PubChem (CID 158982465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).