2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoic acid;thulium(3+)

C62H110N5O15PTm+3 — CID 140569461

About 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoic acid;thulium(3+)

2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoic acid;thulium(3+) (PubChem CID 140569461) has the molecular formula C62H110N5O15PTm+3 and a molecular weight of 1365.49 g/mol. Its IUPAC name is 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoic acid;thulium(3+).

Molecular Properties

• Compound Name: 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoic acid;thulium(3+)
• PubChem CID: 140569461
• Molecular Formula: C62H110N5O15PTm+3
• Molecular Weight: 1365.49 g/mol
• Exact Mass: 1364.71
• IUPAC Name: 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoic acid;thulium(3+)
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCC(C(=O)O)N1CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1)OC(=O)CCCCCCCCCCCCCCCCC.[Tm+3]
• InChI: InChI=1S/C62H110N5O15P.Tm/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-60(73)79-51-55(82-61(74)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52-81-83(77,78)80-46-41-63-57(68)38-34-37-56(62(75)76)67-44-42-65(49-58(69)70)47-53-35-33-36-54(64-53)48-66(43-45-67)50-59(71)72;/h33,35-36,55-56H,3-32,34,37-52H2,1-2H3,(H,63,68)(H,69,70)(H,71,72)(H,75,76)(H,77,78);/q;+3/t55-,56?;/m1./s1
• InChIKey: CENLDKWATLUXCT-SMWOGDRZSA-N
• XLogP: 12.02
• TPSA: 271.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 52
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.49
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoic acid;thulium(3+)?

The IUPAC name of 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoic acid;thulium(3+) (CID 140569461) is 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoic acid;thulium(3+).

What is the SMILES notation for 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoic acid;thulium(3+)?

The canonical SMILES for 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoic acid;thulium(3+) is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCC(C(=O)O)N1CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1)OC(=O)CCCCCCCCCCCCCCCCC.[Tm+3].

What is the InChIKey of 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoic acid;thulium(3+)?

The InChIKey is CENLDKWATLUXCT-SMWOGDRZSA-N. The full InChI is InChI=1S/C62H110N5O15P.Tm/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-60(73)79-51-55(82-61(74)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52-81-83(77,78)80-46-41-63-57(68)38-34-37-56(62(75)76)67-44-42-65(49-58(69)70)47-53-35-33-36-54(64-53)48-66(43-45-67)50-59(71)72;/h33,35-36,55-56H,3-32,34,37-52H2,1-2H3,(H,63,68)(H,69,70)(H,71,72)(H,75,76)(H,77,78);/q;+3/t55-,56?;/m1./s1.

What are the key properties of 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoic acid;thulium(3+)?

2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoic acid;thulium(3+) has a molecular weight of 1365.49 g/mol, XLogP of 12.02, 52 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexanoic acid;thulium(3+) is sourced from PubChem (CID 140569461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).