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

C79H123F5N16O30 — CID 169018935

About (2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]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-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate (PubChem CID 169018935) has the molecular formula C79H123F5N16O30 and a molecular weight of 1871.93 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]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-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
• PubChem CID: 169018935
• Molecular Formula: C79H123F5N16O30
• Molecular Weight: 1871.93 g/mol
• Exact Mass: 1870.85
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1c1cn(COCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCOCn2cc([C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)(CCC(=O)NCCOCCOCCOCn2cc([C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)NC(=O)CCCCCCCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)nn1
• InChI: InChI=1S/C79H123F5N16O30/c1-47(104)88-66-72(115)69(112)53(41-101)127-75(66)50-38-98(95-92-50)44-124-35-32-121-29-26-118-23-20-85-56(107)14-17-79(91-59(110)12-10-8-6-4-5-7-9-11-13-60(111)130-78-64(83)62(81)61(80)63(82)65(78)84,18-15-57(108)86-21-24-119-27-30-122-33-36-125-45-99-39-51(93-96-99)76-67(89-48(2)105)73(116)70(113)54(42-102)128-76)19-16-58(109)87-22-25-120-28-31-123-34-37-126-46-100-40-52(94-97-100)77-68(90-49(3)106)74(117)71(114)55(43-103)129-77/h38-40,53-55,66-77,101-103,112-117H,4-37,41-46H2,1-3H3,(H,85,107)(H,86,108)(H,87,109)(H,88,104)(H,89,105)(H,90,106)(H,91,110)/t53-,54-,55-,66-,67-,68-,69+,70+,71+,72-,73-,74-,75-,76-,77-/m1/s1
• InChIKey: AGJKLUKMTYMGCF-LOXIRHMXSA-N
• XLogP: -3.39
• TPSA: 614.96 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 39
• Rotatable Bonds: 64
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1871.93
LogP ≤ 5	-3.39
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	39

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-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]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-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate (CID 169018935) is (2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]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-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]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-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate is CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1c1cn(COCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCOCn2cc([C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)(CCC(=O)NCCOCCOCCOCn2cc([C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)NC(=O)CCCCCCCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)nn1.

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

The InChIKey is AGJKLUKMTYMGCF-LOXIRHMXSA-N. The full InChI is InChI=1S/C79H123F5N16O30/c1-47(104)88-66-72(115)69(112)53(41-101)127-75(66)50-38-98(95-92-50)44-124-35-32-121-29-26-118-23-20-85-56(107)14-17-79(91-59(110)12-10-8-6-4-5-7-9-11-13-60(111)130-78-64(83)62(81)61(80)63(82)65(78)84,18-15-57(108)86-21-24-119-27-30-122-33-36-125-45-99-39-51(93-96-99)76-67(89-48(2)105)73(116)70(113)54(42-102)128-76)19-16-58(109)87-22-25-120-28-31-123-34-37-126-46-100-40-52(94-97-100)77-68(90-49(3)106)74(117)71(114)55(43-103)129-77/h38-40,53-55,66-77,101-103,112-117H,4-37,41-46H2,1-3H3,(H,85,107)(H,86,108)(H,87,109)(H,88,104)(H,89,105)(H,90,106)(H,91,110)/t53-,54-,55-,66-,67-,68-,69+,70+,71+,72-,73-,74-,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-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]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-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate has a molecular weight of 1871.93 g/mol, XLogP of -3.39, 64 rotatable bonds, 16 hydrogen bond donors, and 39 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-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate is sourced from PubChem (CID 169018935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).