[(3S,4R)-1-[10-[[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-7-[[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]carbamoyl]-5,10-dioxodecanoyl]-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate

C78H136N7O38P — CID 167617694

About [(3S,4R)-1-[10-[[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-7-[[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]carbamoyl]-5,10-dioxodecanoyl]-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate

[(3S,4R)-1-[10-[[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-7-[[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]carbamoyl]-5,10-dioxodecanoyl]-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate (PubChem CID 167617694) has the molecular formula C78H136N7O38P and a molecular weight of 1810.93 g/mol. Its IUPAC name is [(3S,4R)-1-[10-[[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-7-[[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]carbamoyl]-5,10-dioxodecanoyl]-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3S,4R)-1-[10-[[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-7-[[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]carbamoyl]-5,10-dioxodecanoyl]-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate
• PubChem CID: 167617694
• Molecular Formula: C78H136N7O38P
• Molecular Weight: 1810.93 g/mol
• Exact Mass: 1809.87
• IUPAC Name: [(3S,4R)-1-[10-[[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-7-[[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]carbamoyl]-5,10-dioxodecanoyl]-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate
• SMILES: CC[C@@]1(C)CN(C(=O)CCCC(=O)CC(CCC(=O)NC(CCC(=O)NCCOCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)CCCOCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)NC(CCC(=O)CCCOCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2C)C(=O)NCCOCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2C)C[C@@]1(C)COP(=O)(O)O
• InChI: InChI=1S/C78H136N7O38P/c1-8-77(6)41-85(42-78(77,7)43-119-124(108,109)110)60(97)15-9-12-50(93)36-48(71(106)84-52(72(107)80-23-27-114-30-33-116-74-45(3)64(99)66(101)55(38-87)121-74)18-17-49(92)13-10-24-111-28-32-115-73-44(2)63(98)65(100)54(37-86)120-73)16-20-59(96)83-51(53(94)14-11-25-112-29-34-117-75-61(81-46(4)90)69(104)67(102)56(39-88)122-75)19-21-58(95)79-22-26-113-31-35-118-76-62(82-47(5)91)70(105)68(103)57(40-89)123-76/h44-45,48,51-52,54-57,61-70,73-76,86-89,98-105H,8-43H2,1-7H3,(H,79,95)(H,80,107)(H,81,90)(H,82,91)(H,83,96)(H,84,106)(H2,108,109,110)/t44-,45-,48?,51?,52?,54-,55-,56-,57-,61-,62-,63-,64-,65+,66+,67+,68+,69-,70-,73?,74?,75?,76?,77+,78+/m1/s1
• InChIKey: LZEVFKQELVIZHQ-SYPMTITBSA-N
• XLogP: -6.48
• TPSA: 666.40 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 36
• Rotatable Bonds: 60
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.93
LogP ≤ 5	-6.48
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	36

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 [(3S,4R)-1-[10-[[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-7-[[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]carbamoyl]-5,10-dioxodecanoyl]-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate?

The IUPAC name of [(3S,4R)-1-[10-[[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-7-[[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]carbamoyl]-5,10-dioxodecanoyl]-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate (CID 167617694) is [(3S,4R)-1-[10-[[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-7-[[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]carbamoyl]-5,10-dioxodecanoyl]-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(3S,4R)-1-[10-[[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-7-[[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]carbamoyl]-5,10-dioxodecanoyl]-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(3S,4R)-1-[10-[[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-7-[[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]carbamoyl]-5,10-dioxodecanoyl]-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate is CC[C@@]1(C)CN(C(=O)CCCC(=O)CC(CCC(=O)NC(CCC(=O)NCCOCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)CCCOCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)NC(CCC(=O)CCCOCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2C)C(=O)NCCOCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2C)C[C@@]1(C)COP(=O)(O)O.

What is the InChIKey of [(3S,4R)-1-[10-[[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-7-[[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]carbamoyl]-5,10-dioxodecanoyl]-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate?

The InChIKey is LZEVFKQELVIZHQ-SYPMTITBSA-N. The full InChI is InChI=1S/C78H136N7O38P/c1-8-77(6)41-85(42-78(77,7)43-119-124(108,109)110)60(97)15-9-12-50(93)36-48(71(106)84-52(72(107)80-23-27-114-30-33-116-74-45(3)64(99)66(101)55(38-87)121-74)18-17-49(92)13-10-24-111-28-32-115-73-44(2)63(98)65(100)54(37-86)120-73)16-20-59(96)83-51(53(94)14-11-25-112-29-34-117-75-61(81-46(4)90)69(104)67(102)56(39-88)122-75)19-21-58(95)79-22-26-113-31-35-118-76-62(82-47(5)91)70(105)68(103)57(40-89)123-76/h44-45,48,51-52,54-57,61-70,73-76,86-89,98-105H,8-43H2,1-7H3,(H,79,95)(H,80,107)(H,81,90)(H,82,91)(H,83,96)(H,84,106)(H2,108,109,110)/t44-,45-,48?,51?,52?,54-,55-,56-,57-,61-,62-,63-,64-,65+,66+,67+,68+,69-,70-,73?,74?,75?,76?,77+,78+/m1/s1.

What are the key properties of [(3S,4R)-1-[10-[[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-7-[[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]carbamoyl]-5,10-dioxodecanoyl]-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate?

[(3S,4R)-1-[10-[[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-7-[[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]carbamoyl]-5,10-dioxodecanoyl]-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate has a molecular weight of 1810.93 g/mol, XLogP of -6.48, 60 rotatable bonds, 20 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-1-[10-[[8-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-7-[[8-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-2-yl]carbamoyl]-5,10-dioxodecanoyl]-4-ethyl-3,4-dimethylpyrrolidin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 167617694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).