[16-[2-[3-carboxypropyl(methyl)carbamoyl]-3,4,5,6-tetrafluorophenyl]-10,10,22,22-tetramethyl-20-(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-12-yl]methyl hydrogen phosphate

C43H45F4N3O12P2 — CID 154659138

About [16-[2-[3-carboxypropyl(methyl)carbamoyl]-3,4,5,6-tetrafluorophenyl]-10,10,22,22-tetramethyl-20-(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-12-yl]methyl hydrogen phosphate

[16-[2-[3-carboxypropyl(methyl)carbamoyl]-3,4,5,6-tetrafluorophenyl]-10,10,22,22-tetramethyl-20-(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-12-yl]methyl hydrogen phosphate (PubChem CID 154659138) has the molecular formula C43H45F4N3O12P2 and a molecular weight of 933.78 g/mol. Its IUPAC name is [16-[2-[3-carboxypropyl(methyl)carbamoyl]-3,4,5,6-tetrafluorophenyl]-10,10,22,22-tetramethyl-20-(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-12-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [16-[2-[3-carboxypropyl(methyl)carbamoyl]-3,4,5,6-tetrafluorophenyl]-10,10,22,22-tetramethyl-20-(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-12-yl]methyl hydrogen phosphate
• PubChem CID: 154659138
• Molecular Formula: C43H45F4N3O12P2
• Molecular Weight: 933.78 g/mol
• Exact Mass: 933.24
• IUPAC Name: [16-[2-[3-carboxypropyl(methyl)carbamoyl]-3,4,5,6-tetrafluorophenyl]-10,10,22,22-tetramethyl-20-(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-12-yl]methyl hydrogen phosphate
• SMILES: CN(CCCC(=O)O)C(=O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5C(C)(C)C=C1COP(=O)(O)O)CCC[N+]=4C(C)(C)C=C3COP(=O)([O-])O
• InChI: InChI=1S/C43H45F4N3O12P2/c1-42(2)17-21(19-60-63(54,55)56)25-15-27-30(31-32(34(45)36(47)35(46)33(31)44)41(53)48(5)12-8-11-29(51)52)28-16-26-22(20-61-64(57,58)59)18-43(3,4)50-14-7-10-24(38(26)50)40(28)62-39(27)23-9-6-13-49(42)37(23)25/h15-18H,6-14,19-20H2,1-5H3,(H4-,51,52,54,55,56,57,58,59)
• InChIKey: VXMLMUCLGPZBMB-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 209.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	933.78
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 [16-[2-[3-carboxypropyl(methyl)carbamoyl]-3,4,5,6-tetrafluorophenyl]-10,10,22,22-tetramethyl-20-(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-12-yl]methyl hydrogen phosphate?

The IUPAC name of [16-[2-[3-carboxypropyl(methyl)carbamoyl]-3,4,5,6-tetrafluorophenyl]-10,10,22,22-tetramethyl-20-(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-12-yl]methyl hydrogen phosphate (CID 154659138) is [16-[2-[3-carboxypropyl(methyl)carbamoyl]-3,4,5,6-tetrafluorophenyl]-10,10,22,22-tetramethyl-20-(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-12-yl]methyl hydrogen phosphate.

What is the SMILES notation for [16-[2-[3-carboxypropyl(methyl)carbamoyl]-3,4,5,6-tetrafluorophenyl]-10,10,22,22-tetramethyl-20-(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-12-yl]methyl hydrogen phosphate?

The canonical SMILES for [16-[2-[3-carboxypropyl(methyl)carbamoyl]-3,4,5,6-tetrafluorophenyl]-10,10,22,22-tetramethyl-20-(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-12-yl]methyl hydrogen phosphate is CN(CCCC(=O)O)C(=O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5C(C)(C)C=C1COP(=O)(O)O)CCC[N+]=4C(C)(C)C=C3COP(=O)([O-])O.

What is the InChIKey of [16-[2-[3-carboxypropyl(methyl)carbamoyl]-3,4,5,6-tetrafluorophenyl]-10,10,22,22-tetramethyl-20-(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-12-yl]methyl hydrogen phosphate?

The InChIKey is VXMLMUCLGPZBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F4N3O12P2/c1-42(2)17-21(19-60-63(54,55)56)25-15-27-30(31-32(34(45)36(47)35(46)33(31)44)41(53)48(5)12-8-11-29(51)52)28-16-26-22(20-61-64(57,58)59)18-43(3,4)50-14-7-10-24(38(26)50)40(28)62-39(27)23-9-6-13-49(42)37(23)25/h15-18H,6-14,19-20H2,1-5H3,(H4-,51,52,54,55,56,57,58,59).

What are the key properties of [16-[2-[3-carboxypropyl(methyl)carbamoyl]-3,4,5,6-tetrafluorophenyl]-10,10,22,22-tetramethyl-20-(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-12-yl]methyl hydrogen phosphate?

[16-[2-[3-carboxypropyl(methyl)carbamoyl]-3,4,5,6-tetrafluorophenyl]-10,10,22,22-tetramethyl-20-(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-12-yl]methyl hydrogen phosphate has a molecular weight of 933.78 g/mol, XLogP of 4.66, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [16-[2-[3-carboxypropyl(methyl)carbamoyl]-3,4,5,6-tetrafluorophenyl]-10,10,22,22-tetramethyl-20-(phosphonooxymethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-12-yl]methyl hydrogen phosphate is sourced from PubChem (CID 154659138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).