[(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate

C68H123N10O30P — CID 139570296

About [(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate

[(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate (PubChem CID 139570296) has the molecular formula C68H123N10O30P and a molecular weight of 1591.75 g/mol. Its IUPAC name is [(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate
• PubChem CID: 139570296
• Molecular Formula: C68H123N10O30P
• Molecular Weight: 1591.75 g/mol
• Exact Mass: 1590.81
• IUPAC Name: [(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate
• SMILES: COP(=O)(O)OCC[C@@H](CO)NC(=O)CCCCCNC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)[C@H](CCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C68H123N10O30P/c1-41(83)73-55-61(94)58(91)47(38-80)106-66(55)102-33-18-11-24-51(87)70-30-16-9-21-45(64(97)72-32-15-5-7-23-50(86)69-29-14-6-8-26-53(89)76-44(37-79)28-36-105-109(99,100)101-4)78-65(98)46(77-54(90)27-13-20-35-104-68-57(75-43(3)85)63(96)60(93)49(40-82)108-68)22-10-17-31-71-52(88)25-12-19-34-103-67-56(74-42(2)84)62(95)59(92)48(39-81)107-67/h44-49,55-63,66-68,79-82,91-96H,5-40H2,1-4H3,(H,69,86)(H,70,87)(H,71,88)(H,72,97)(H,73,83)(H,74,84)(H,75,85)(H,76,89)(H,77,90)(H,78,98)(H,99,100)/t44-,45-,46-,47+,48+,49+,55+,56+,57+,58-,59-,60-,61+,62+,63+,66+,67+,68+/m0/s1
• InChIKey: LUKXRXDJBKRUTB-DCUSPAHMSA-N
• XLogP: -5.10
• TPSA: 604.44 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 57
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.75
LogP ≤ 5	-5.10
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	29

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)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate?

The IUPAC name of [(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate (CID 139570296) is [(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate.

What is the SMILES notation for [(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate?

The canonical SMILES for [(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate is COP(=O)(O)OCC[C@@H](CO)NC(=O)CCCCCNC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)[C@H](CCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O.

What is the InChIKey of [(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate?

The InChIKey is LUKXRXDJBKRUTB-DCUSPAHMSA-N. The full InChI is InChI=1S/C68H123N10O30P/c1-41(83)73-55-61(94)58(91)47(38-80)106-66(55)102-33-18-11-24-51(87)70-30-16-9-21-45(64(97)72-32-15-5-7-23-50(86)69-29-14-6-8-26-53(89)76-44(37-79)28-36-105-109(99,100)101-4)78-65(98)46(77-54(90)27-13-20-35-104-68-57(75-43(3)85)63(96)60(93)49(40-82)108-68)22-10-17-31-71-52(88)25-12-19-34-103-67-56(74-42(2)84)62(95)59(92)48(39-81)107-67/h44-49,55-63,66-68,79-82,91-96H,5-40H2,1-4H3,(H,69,86)(H,70,87)(H,71,88)(H,72,97)(H,73,83)(H,74,84)(H,75,85)(H,76,89)(H,77,90)(H,78,98)(H,99,100)/t44-,45-,46-,47+,48+,49+,55+,56+,57+,58-,59-,60-,61+,62+,63+,66+,67+,68+/m0/s1.

What are the key properties of [(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate?

[(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate has a molecular weight of 1591.75 g/mol, XLogP of -5.10, 57 rotatable bonds, 21 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate is sourced from PubChem (CID 139570296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).