(2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate

C79H126F5N13O27 — CID 170095728

About (2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate

(2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate (PubChem CID 170095728) has the molecular formula C79H126F5N13O27 and a molecular weight of 1784.93 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
• PubChem CID: 170095728
• Molecular Formula: C79H126F5N13O27
• Molecular Weight: 1784.93 g/mol
• Exact Mass: 1783.88
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
• SMILES: O=C(CCC(CCC(=O)NCCOCCOCCn1cc(CCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)nn1)(CCC(=O)NCCOCCOCCn1cc(CCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)nn1)NC(=O)CCCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NCCOCCOCCn1cc(CCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)nn1
• InChI: InChI=1S/C79H126F5N13O27/c80-70-71(81)73(83)78(74(84)72(70)82)124-66(108)16-8-6-4-2-1-3-5-7-15-65(107)88-79(20-17-62(104)85-23-32-112-38-41-115-35-26-95-47-53(89-92-95)12-9-29-118-67-44-56(101)75(109)59(50-98)121-67,21-18-63(105)86-24-33-113-39-42-116-36-27-96-48-54(90-93-96)13-10-30-119-68-45-57(102)76(110)60(51-99)122-68)22-19-64(106)87-25-34-114-40-43-117-37-28-97-49-55(91-94-97)14-11-31-120-69-46-58(103)77(111)61(52-100)123-69/h47-49,56-61,67-69,75-77,98-103,109-111H,1-46,50-52H2,(H,85,104)(H,86,105)(H,87,106)(H,88,107)/t56-,57-,58-,59-,60-,61-,67-,68-,69-,75-,76-,77-/m1/s1
• InChIKey: BFQRFLFXRSEFDU-YNZYHKEXSA-N
• XLogP: 0.04
• TPSA: 527.66 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 67
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1784.93
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate (CID 170095728) is (2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate is O=C(CCC(CCC(=O)NCCOCCOCCn1cc(CCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)nn1)(CCC(=O)NCCOCCOCCn1cc(CCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)nn1)NC(=O)CCCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NCCOCCOCCn1cc(CCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)nn1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

The InChIKey is BFQRFLFXRSEFDU-YNZYHKEXSA-N. The full InChI is InChI=1S/C79H126F5N13O27/c80-70-71(81)73(83)78(74(84)72(70)82)124-66(108)16-8-6-4-2-1-3-5-7-15-65(107)88-79(20-17-62(104)85-23-32-112-38-41-115-35-26-95-47-53(89-92-95)12-9-29-118-67-44-56(101)75(109)59(50-98)121-67,21-18-63(105)86-24-33-113-39-42-116-36-27-96-48-54(90-93-96)13-10-30-119-68-45-57(102)76(110)60(51-99)122-68)22-19-64(106)87-25-34-114-40-43-117-37-28-97-49-55(91-94-97)14-11-31-120-69-46-58(103)77(111)61(52-100)123-69/h47-49,56-61,67-69,75-77,98-103,109-111H,1-46,50-52H2,(H,85,104)(H,86,105)(H,87,106)(H,88,107)/t56-,57-,58-,59-,60-,61-,67-,68-,69-,75-,76-,77-/m1/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

(2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate has a molecular weight of 1784.93 g/mol, XLogP of 0.04, 67 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate is sourced from PubChem (CID 170095728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).