13-[[1,7-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-13-oxotridecanoic acid

C83H123F9N22O27 — CID 171486462

About 13-[[1,7-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-13-oxotridecanoic acid

13-[[1,7-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-13-oxotridecanoic acid (PubChem CID 171486462) has the molecular formula C83H123F9N22O27 and a molecular weight of 2032.01 g/mol. Its IUPAC name is 13-[[1,7-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-13-oxotridecanoic acid.

Molecular Properties

• Compound Name: 13-[[1,7-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-13-oxotridecanoic acid
• PubChem CID: 171486462
• Molecular Formula: C83H123F9N22O27
• Molecular Weight: 2032.01 g/mol
• Exact Mass: 2030.88
• IUPAC Name: 13-[[1,7-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-13-oxotridecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1)(CCC(=O)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1)CCC(=O)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1
• InChI: InChI=1S/C83H123F9N22O27/c84-81(85,86)60-36-67(102-77(99-60)96-54-48-136-57(42-115)74(127)71(54)124)139-45-51-39-112(109-106-51)21-27-133-33-30-130-24-18-93-63(118)12-15-80(105-66(121)10-8-6-4-2-1-3-5-7-9-11-70(122)123,16-13-64(119)94-19-25-131-31-34-134-28-22-113-40-52(107-110-113)46-140-68-37-61(82(87,88)89)100-78(103-68)97-55-49-137-58(43-116)75(128)72(55)125)17-14-65(120)95-20-26-132-32-35-135-29-23-114-41-53(108-111-114)47-141-69-38-62(83(90,91)92)101-79(104-69)98-56-50-138-59(44-117)76(129)73(56)126/h36-41,54-59,71-76,115-117,124-129H,1-35,42-50H2,(H,93,118)(H,94,119)(H,95,120)(H,105,121)(H,122,123)(H,96,99,102)(H,97,100,103)(H,98,101,104)/t54-,55-,56-,57+,58+,59+,71+,72+,73+,74-,75-,76-/m0/s1
• InChIKey: BIESEFZWXVPJJC-OMMNTFJGSA-N
• XLogP: -0.28
• TPSA: 652.09 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 44
• Rotatable Bonds: 67
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.01
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[[1,7-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-13-oxotridecanoic acid?

The IUPAC name of 13-[[1,7-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-13-oxotridecanoic acid (CID 171486462) is 13-[[1,7-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-13-oxotridecanoic acid.

What is the SMILES notation for 13-[[1,7-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-13-oxotridecanoic acid?

The canonical SMILES for 13-[[1,7-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-13-oxotridecanoic acid is O=C(O)CCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1)(CCC(=O)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1)CCC(=O)NCCOCCOCCn1cc(COc2cc(C(F)(F)F)nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)n2)nn1.

What is the InChIKey of 13-[[1,7-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-13-oxotridecanoic acid?

The InChIKey is BIESEFZWXVPJJC-OMMNTFJGSA-N. The full InChI is InChI=1S/C83H123F9N22O27/c84-81(85,86)60-36-67(102-77(99-60)96-54-48-136-57(42-115)74(127)71(54)124)139-45-51-39-112(109-106-51)21-27-133-33-30-130-24-18-93-63(118)12-15-80(105-66(121)10-8-6-4-2-1-3-5-7-9-11-70(122)123,16-13-64(119)94-19-25-131-31-34-134-28-22-113-40-52(107-110-113)46-140-68-37-61(82(87,88)89)100-78(103-68)97-55-49-137-58(43-116)75(128)72(55)125)17-14-65(120)95-20-26-132-32-35-135-29-23-114-41-53(108-111-114)47-141-69-38-62(83(90,91)92)101-79(104-69)98-56-50-138-59(44-117)76(129)73(56)126/h36-41,54-59,71-76,115-117,124-129H,1-35,42-50H2,(H,93,118)(H,94,119)(H,95,120)(H,105,121)(H,122,123)(H,96,99,102)(H,97,100,103)(H,98,101,104)/t54-,55-,56-,57+,58+,59+,71+,72+,73+,74-,75-,76-/m0/s1.

What are the key properties of 13-[[1,7-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-13-oxotridecanoic acid?

13-[[1,7-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-13-oxotridecanoic acid has a molecular weight of 2032.01 g/mol, XLogP of -0.28, 67 rotatable bonds, 17 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[[1,7-bis[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[2-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-13-oxotridecanoic acid is sourced from PubChem (CID 171486462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).