6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate

C82H152N9O37P — CID 122548711

About 6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate

6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate (PubChem CID 122548711) has the molecular formula C82H152N9O37P and a molecular weight of 1887.12 g/mol. Its IUPAC name is 6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: 6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate
• PubChem CID: 122548711
• Molecular Formula: C82H152N9O37P
• Molecular Weight: 1887.12 g/mol
• Exact Mass: 1886.00
• IUPAC Name: 6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate
• SMILES: COP(=O)(O)OCCCCCCNC(=O)CCCCCCCCCCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)CCOCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C82H152N9O37P/c1-57(95)87-69-75(105)72(102)62(54-92)126-80(69)122-51-48-119-45-42-116-39-36-113-33-25-66(99)84-29-19-15-22-60(78(108)86-31-18-11-9-7-5-6-8-10-14-24-65(98)83-28-17-12-13-21-32-125-129(110,111)112-4)91-79(109)61(90-68(101)27-35-115-38-41-118-44-47-121-50-53-124-82-71(89-59(3)97)77(107)74(104)64(56-94)128-82)23-16-20-30-85-67(100)26-34-114-37-40-117-43-46-120-49-52-123-81-70(88-58(2)96)76(106)73(103)63(55-93)127-81/h60-64,69-77,80-82,92-94,102-107H,5-56H2,1-4H3,(H,83,98)(H,84,99)(H,85,100)(H,86,108)(H,87,95)(H,88,96)(H,89,97)(H,90,101)(H,91,109)(H,110,111)/t60-,61-,62?,63?,64?,69?,70?,71?,72?,73?,74?,75?,76?,77?,80?,81?,82?/m0/s1
• InChIKey: OCKPTGIMWDKVMF-SUBJTFERSA-N
• XLogP: -3.81
• TPSA: 638.18 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 36
• Rotatable Bonds: 80
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1887.12
LogP ≤ 5	-3.81
H-Bond Donors ≤ 5	19
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 6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate?

The IUPAC name of 6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate (CID 122548711) is 6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate.

What is the SMILES notation for 6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate?

The canonical SMILES for 6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate is COP(=O)(O)OCCCCCCNC(=O)CCCCCCCCCCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)CCOCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of 6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate?

The InChIKey is OCKPTGIMWDKVMF-SUBJTFERSA-N. The full InChI is InChI=1S/C82H152N9O37P/c1-57(95)87-69-75(105)72(102)62(54-92)126-80(69)122-51-48-119-45-42-116-39-36-113-33-25-66(99)84-29-19-15-22-60(78(108)86-31-18-11-9-7-5-6-8-10-14-24-65(98)83-28-17-12-13-21-32-125-129(110,111)112-4)91-79(109)61(90-68(101)27-35-115-38-41-118-44-47-121-50-53-124-82-71(89-59(3)97)77(107)74(104)64(56-94)128-82)23-16-20-30-85-67(100)26-34-114-37-40-117-43-46-120-49-52-123-81-70(88-58(2)96)76(106)73(103)63(55-93)127-81/h60-64,69-77,80-82,92-94,102-107H,5-56H2,1-4H3,(H,83,98)(H,84,99)(H,85,100)(H,86,108)(H,87,95)(H,88,96)(H,89,97)(H,90,101)(H,91,109)(H,110,111)/t60-,61-,62?,63?,64?,69?,70?,71?,72?,73?,74?,75?,76?,77?,80?,81?,82?/m0/s1.

What are the key properties of 6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate?

6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate has a molecular weight of 1887.12 g/mol, XLogP of -3.81, 80 rotatable bonds, 19 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate is sourced from PubChem (CID 122548711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).