5-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]ethylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid

C81H124N4O21PS2+ — CID 172937077

About 5-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]ethylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid

5-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]ethylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid (PubChem CID 172937077) has the molecular formula C81H124N4O21PS2+ and a molecular weight of 1585.00 g/mol. Its IUPAC name is 5-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]ethylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]ethylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
• PubChem CID: 172937077
• Molecular Formula: C81H124N4O21PS2+
• Molecular Weight: 1585.00 g/mol
• Exact Mass: 1583.79
• IUPAC Name: 5-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]ethylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)OCCOCCNC(=O)c1ccc(C2=c3cc4c(cc3Oc3cc5c(cc32)C(CS(=O)(=O)O)=CC(C)(C)N5C)=[N+](C)C(C)(C)C=C4CS(=O)(=O)O)c(C(=O)O)c1)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C81H123N4O21PS2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-74(86)102-56-63(105-75(87)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)57-104-107(92,93)103-46-44-83-79(91)101-48-47-100-45-43-82-77(88)60-41-42-64(67(49-60)78(89)90)76-68-50-65-61(58-108(94,95)96)54-80(3,4)84(7)70(65)52-72(68)106-73-53-71-66(51-69(73)76)62(59-109(97,98)99)55-81(5,6)85(71)8/h41-42,49-55,63H,9-40,43-48,56-59H2,1-8H3,(H5-,82,83,88,89,90,91,92,93,94,95,96,97,98,99)/p+1/t63-/m1/s1
• InChIKey: WJFDKPULQFSWSK-AFLCPGBUSA-O
• XLogP: 15.01
• TPSA: 346.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 55
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1585.00
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]ethylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?

The IUPAC name of 5-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]ethylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid (CID 172937077) is 5-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]ethylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid.

What is the SMILES notation for 5-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]ethylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?

The canonical SMILES for 5-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]ethylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)OCCOCCNC(=O)c1ccc(C2=c3cc4c(cc3Oc3cc5c(cc32)C(CS(=O)(=O)O)=CC(C)(C)N5C)=[N+](C)C(C)(C)C=C4CS(=O)(=O)O)c(C(=O)O)c1)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of 5-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]ethylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?

The InChIKey is WJFDKPULQFSWSK-AFLCPGBUSA-O. The full InChI is InChI=1S/C81H123N4O21PS2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-74(86)102-56-63(105-75(87)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)57-104-107(92,93)103-46-44-83-79(91)101-48-47-100-45-43-82-77(88)60-41-42-64(67(49-60)78(89)90)76-68-50-65-61(58-108(94,95)96)54-80(3,4)84(7)70(65)52-72(68)106-73-53-71-66(51-69(73)76)62(59-109(97,98)99)55-81(5,6)85(71)8/h41-42,49-55,63H,9-40,43-48,56-59H2,1-8H3,(H5-,82,83,88,89,90,91,92,93,94,95,96,97,98,99)/p+1/t63-/m1/s1.

What are the key properties of 5-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]ethylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?

5-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]ethylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid has a molecular weight of 1585.00 g/mol, XLogP of 15.01, 55 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]ethylcarbamoyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid is sourced from PubChem (CID 172937077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).