12-[[1,7-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid

C82H121F9N22O27 — CID 169018933

About 12-[[1,7-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid

12-[[1,7-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid (PubChem CID 169018933) has the molecular formula C82H121F9N22O27 and a molecular weight of 2017.98 g/mol. Its IUPAC name is 12-[[1,7-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid.

Molecular Properties

• Compound Name: 12-[[1,7-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid
• PubChem CID: 169018933
• Molecular Formula: C82H121F9N22O27
• Molecular Weight: 2017.98 g/mol
• Exact Mass: 2016.86
• IUPAC Name: 12-[[1,7-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid
• SMILES: O=C(O)CCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCCn1cc(COc2nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)cc(C(F)(F)F)n2)nn1)(CCC(=O)NCCOCCOCCn1cc(COc2nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)cc(C(F)(F)F)n2)nn1)CCC(=O)NCCOCCOCCn1cc(COc2nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)cc(C(F)(F)F)n2)nn1
• InChI: InChI=1S/C82H121F9N22O27/c83-80(84,85)59-35-62(95-53-47-135-56(41-114)73(126)70(53)123)101-76(98-59)138-44-50-38-111(108-105-50)20-26-132-32-29-129-23-17-92-65(117)11-14-79(104-68(120)9-7-5-3-1-2-4-6-8-10-69(121)122,15-12-66(118)93-18-24-130-30-33-133-27-21-112-39-51(106-109-112)45-139-77-99-60(81(86,87)88)36-63(102-77)96-54-48-136-57(42-115)74(127)71(54)124)16-13-67(119)94-19-25-131-31-34-134-28-22-113-40-52(107-110-113)46-140-78-100-61(82(89,90)91)37-64(103-78)97-55-49-137-58(43-116)75(128)72(55)125/h35-40,53-58,70-75,114-116,123-128H,1-34,41-49H2,(H,92,117)(H,93,118)(H,94,119)(H,104,120)(H,121,122)(H,95,98,101)(H,96,99,102)(H,97,100,103)/t53-,54-,55-,56+,57+,58+,70+,71+,72+,73-,74-,75-/m0/s1
• InChIKey: AIVCSMPBZAGKSQ-ZMWMUMBCSA-N
• XLogP: -0.67
• TPSA: 652.09 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 44
• Rotatable Bonds: 66
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.98
LogP ≤ 5	-0.67
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 12-[[1,7-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid?

The IUPAC name of 12-[[1,7-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid (CID 169018933) is 12-[[1,7-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid.

What is the SMILES notation for 12-[[1,7-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid?

The canonical SMILES for 12-[[1,7-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid is O=C(O)CCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCCn1cc(COc2nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)cc(C(F)(F)F)n2)nn1)(CCC(=O)NCCOCCOCCn1cc(COc2nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)cc(C(F)(F)F)n2)nn1)CCC(=O)NCCOCCOCCn1cc(COc2nc(N[C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)cc(C(F)(F)F)n2)nn1.

What is the InChIKey of 12-[[1,7-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid?

The InChIKey is AIVCSMPBZAGKSQ-ZMWMUMBCSA-N. The full InChI is InChI=1S/C82H121F9N22O27/c83-80(84,85)59-35-62(95-53-47-135-56(41-114)73(126)70(53)123)101-76(98-59)138-44-50-38-111(108-105-50)20-26-132-32-29-129-23-17-92-65(117)11-14-79(104-68(120)9-7-5-3-1-2-4-6-8-10-69(121)122,15-12-66(118)93-18-24-130-30-33-133-27-21-112-39-51(106-109-112)45-139-77-99-60(81(86,87)88)36-63(102-77)96-54-48-136-57(42-115)74(127)71(54)124)16-13-67(119)94-19-25-131-31-34-134-28-22-113-40-52(107-110-113)46-140-78-100-61(82(89,90)91)37-64(103-78)97-55-49-137-58(43-116)75(128)72(55)125/h35-40,53-58,70-75,114-116,123-128H,1-34,41-49H2,(H,92,117)(H,93,118)(H,94,119)(H,104,120)(H,121,122)(H,95,98,101)(H,96,99,102)(H,97,100,103)/t53-,54-,55-,56+,57+,58+,70+,71+,72+,73-,74-,75-/m0/s1.

What are the key properties of 12-[[1,7-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid?

12-[[1,7-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid has a molecular weight of 2017.98 g/mol, XLogP of -0.67, 66 rotatable bonds, 17 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[1,7-bis[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[[4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoic acid is sourced from PubChem (CID 169018933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).