12-[[8-[[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-8-oxooctanoyl]amino]dodecyl [(3E,6S)-6-methylocta-3,7-dienyl] hydrogen phosphate

C84H153N8O36P — CID 170151393

About 12-[[8-[[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-8-oxooctanoyl]amino]dodecyl [(3E,6S)-6-methylocta-3,7-dienyl] hydrogen phosphate

12-[[8-[[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-8-oxooctanoyl]amino]dodecyl [(3E,6S)-6-methylocta-3,7-dienyl] hydrogen phosphate (PubChem CID 170151393) has the molecular formula C84H153N8O36P and a molecular weight of 1882.14 g/mol. Its IUPAC name is 12-[[8-[[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-8-oxooctanoyl]amino]dodecyl [(3E,6S)-6-methylocta-3,7-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 12-[[8-[[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-8-oxooctanoyl]amino]dodecyl [(3E,6S)-6-methylocta-3,7-dienyl] hydrogen phosphate
• PubChem CID: 170151393
• Molecular Formula: C84H153N8O36P
• Molecular Weight: 1882.14 g/mol
• Exact Mass: 1881.01
• IUPAC Name: 12-[[8-[[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-8-oxooctanoyl]amino]dodecyl [(3E,6S)-6-methylocta-3,7-dienyl] hydrogen phosphate
• SMILES: C=C[C@@H](C)C/C=C/CCOP(=O)(O)OCCCCCCCCCCCCNC(=O)CCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C84H153N8O36P/c1-6-60(2)24-18-17-23-35-125-129(110,111)124-34-22-16-12-10-8-7-9-11-15-21-30-85-67(99)25-19-13-14-20-26-71(103)92-84(57-118-36-27-68(100)86-31-39-112-42-45-115-48-51-121-81-72(89-61(3)96)78(107)75(104)64(54-93)126-81,58-119-37-28-69(101)87-32-40-113-43-46-116-49-52-122-82-73(90-62(4)97)79(108)76(105)65(55-94)127-82)59-120-38-29-70(102)88-33-41-114-44-47-117-50-53-123-83-74(91-63(5)98)80(109)77(106)66(56-95)128-83/h6,17-18,60,64-66,72-83,93-95,104-109H,1,7-16,19-59H2,2-5H3,(H,85,99)(H,86,100)(H,87,101)(H,88,102)(H,89,96)(H,90,97)(H,91,98)(H,92,103)(H,110,111)/b18-17+/t60-,64?,65?,66?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?/m1/s1
• InChIKey: OOXAYPZAEKIMEK-LNFYJNIVSA-N
• XLogP: -1.96
• TPSA: 609.08 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 35
• Rotatable Bonds: 80
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.14
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[[8-[[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-8-oxooctanoyl]amino]dodecyl [(3E,6S)-6-methylocta-3,7-dienyl] hydrogen phosphate?

The IUPAC name of 12-[[8-[[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-8-oxooctanoyl]amino]dodecyl [(3E,6S)-6-methylocta-3,7-dienyl] hydrogen phosphate (CID 170151393) is 12-[[8-[[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-8-oxooctanoyl]amino]dodecyl [(3E,6S)-6-methylocta-3,7-dienyl] hydrogen phosphate.

What is the SMILES notation for 12-[[8-[[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-8-oxooctanoyl]amino]dodecyl [(3E,6S)-6-methylocta-3,7-dienyl] hydrogen phosphate?

The canonical SMILES for 12-[[8-[[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-8-oxooctanoyl]amino]dodecyl [(3E,6S)-6-methylocta-3,7-dienyl] hydrogen phosphate is C=C[C@@H](C)C/C=C/CCOP(=O)(O)OCCCCCCCCCCCCNC(=O)CCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of 12-[[8-[[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-8-oxooctanoyl]amino]dodecyl [(3E,6S)-6-methylocta-3,7-dienyl] hydrogen phosphate?

The InChIKey is OOXAYPZAEKIMEK-LNFYJNIVSA-N. The full InChI is InChI=1S/C84H153N8O36P/c1-6-60(2)24-18-17-23-35-125-129(110,111)124-34-22-16-12-10-8-7-9-11-15-21-30-85-67(99)25-19-13-14-20-26-71(103)92-84(57-118-36-27-68(100)86-31-39-112-42-45-115-48-51-121-81-72(89-61(3)96)78(107)75(104)64(54-93)126-81,58-119-37-28-69(101)87-32-40-113-43-46-116-49-52-122-82-73(90-62(4)97)79(108)76(105)65(55-94)127-82)59-120-38-29-70(102)88-33-41-114-44-47-117-50-53-123-83-74(91-63(5)98)80(109)77(106)66(56-95)128-83/h6,17-18,60,64-66,72-83,93-95,104-109H,1,7-16,19-59H2,2-5H3,(H,85,99)(H,86,100)(H,87,101)(H,88,102)(H,89,96)(H,90,97)(H,91,98)(H,92,103)(H,110,111)/b18-17+/t60-,64?,65?,66?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?/m1/s1.

What are the key properties of 12-[[8-[[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-8-oxooctanoyl]amino]dodecyl [(3E,6S)-6-methylocta-3,7-dienyl] hydrogen phosphate?

12-[[8-[[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-8-oxooctanoyl]amino]dodecyl [(3E,6S)-6-methylocta-3,7-dienyl] hydrogen phosphate has a molecular weight of 1882.14 g/mol, XLogP of -1.96, 80 rotatable bonds, 18 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[8-[[1,3-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-8-oxooctanoyl]amino]dodecyl [(3E,6S)-6-methylocta-3,7-dienyl] hydrogen phosphate is sourced from PubChem (CID 170151393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).