[(2S,4R)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]-6-[[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate

C86H152N12O36P- — CID 172518044

About [(2S,4R)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]-6-[[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate

[(2S,4R)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]-6-[[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate (PubChem CID 172518044) has the molecular formula C86H152N12O36P- and a molecular weight of 1961.18 g/mol. Its IUPAC name is [(2S,4R)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]-6-[[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate.

Molecular Properties

• Compound Name: [(2S,4R)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]-6-[[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate
• PubChem CID: 172518044
• Molecular Formula: C86H152N12O36P-
• Molecular Weight: 1961.18 g/mol
• Exact Mass: 1960.02
• IUPAC Name: [(2S,4R)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]-6-[[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate
• SMILES: COP(=O)([O-])OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)N[C@@H]1O[C@H](COCCC(=O)NCCCCNC(=O)CCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OCCC(=O)NCCCCNC(=O)CCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](OCCC(=O)NCCCCNC(=O)CCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O
• InChI: InChI=1S/C86H153N12O36P/c1-53(102)93-71-78(118)75(115)59(48-99)132-84(71)127-40-23-14-26-63(107)87-34-17-20-37-90-66(110)31-43-124-52-62-81(125-44-32-67(111)91-38-21-18-35-88-64(108)27-15-24-41-128-85-72(94-54(2)103)79(119)76(116)60(49-100)133-85)82(126-45-33-68(112)92-39-22-19-36-89-65(109)28-16-25-42-129-86-73(95-55(3)104)80(120)77(117)61(50-101)134-86)74(96-56(4)105)83(131-62)97-69(113)29-12-10-8-6-7-9-11-13-30-70(114)98-47-58(106)46-57(98)51-130-135(121,122)123-5/h57-62,71-86,99-101,106,115-120H,6-52H2,1-5H3,(H,87,107)(H,88,108)(H,89,109)(H,90,110)(H,91,111)(H,92,112)(H,93,102)(H,94,103)(H,95,104)(H,96,105)(H,97,113)(H,121,122)/p-1/t57-,58+,59+,60+,61+,62+,71+,72+,73+,74+,75-,76-,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+/m0/s1
• InChIKey: WIVITNKPMQVGNI-DJQRVPSISA-M
• XLogP: -5.29
• TPSA: 693.60 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 36
• Rotatable Bonds: 69
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1961.18
LogP ≤ 5	-5.29
H-Bond Donors ≤ 5	21
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 [(2S,4R)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]-6-[[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate?

The IUPAC name of [(2S,4R)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]-6-[[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate (CID 172518044) is [(2S,4R)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]-6-[[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate.

What is the SMILES notation for [(2S,4R)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]-6-[[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate?

The canonical SMILES for [(2S,4R)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]-6-[[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate is COP(=O)([O-])OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)N[C@@H]1O[C@H](COCCC(=O)NCCCCNC(=O)CCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OCCC(=O)NCCCCNC(=O)CCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](OCCC(=O)NCCCCNC(=O)CCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O.

What is the InChIKey of [(2S,4R)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]-6-[[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate?

The InChIKey is WIVITNKPMQVGNI-DJQRVPSISA-M. The full InChI is InChI=1S/C86H153N12O36P/c1-53(102)93-71-78(118)75(115)59(48-99)132-84(71)127-40-23-14-26-63(107)87-34-17-20-37-90-66(110)31-43-124-52-62-81(125-44-32-67(111)91-38-21-18-35-88-64(108)27-15-24-41-128-85-72(94-54(2)103)79(119)76(116)60(49-100)133-85)82(126-45-33-68(112)92-39-22-19-36-89-65(109)28-16-25-42-129-86-73(95-55(3)104)80(120)77(117)61(50-101)134-86)74(96-56(4)105)83(131-62)97-69(113)29-12-10-8-6-7-9-11-13-30-70(114)98-47-58(106)46-57(98)51-130-135(121,122)123-5/h57-62,71-86,99-101,106,115-120H,6-52H2,1-5H3,(H,87,107)(H,88,108)(H,89,109)(H,90,110)(H,91,111)(H,92,112)(H,93,102)(H,94,103)(H,95,104)(H,96,105)(H,97,113)(H,121,122)/p-1/t57-,58+,59+,60+,61+,62+,71+,72+,73+,74+,75-,76-,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+/m0/s1.

What are the key properties of [(2S,4R)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]-6-[[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate?

[(2S,4R)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]-6-[[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate has a molecular weight of 1961.18 g/mol, XLogP of -5.29, 69 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]-6-[[3-[4-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]butylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate is sourced from PubChem (CID 172518044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).