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 hydrogen phosphate

C75H138N8O36P- — CID 171399629

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 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 hydrogen phosphate (PubChem CID 171399629) has the molecular formula C75H138N8O36P- and a molecular weight of 1758.92 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 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 hydrogen phosphate
• PubChem CID: 171399629
• Molecular Formula: C75H138N8O36P-
• Molecular Weight: 1758.92 g/mol
• Exact Mass: 1757.90
• 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 hydrogen phosphate
• SMILES: CC(=O)NC1C(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCCCC(=O)NCCCCCCCCCCCCOP(=O)([O-])O)OC(CO)C(O)C1O
• InChI: InChI=1S/C75H139N8O36P/c1-52(87)80-63-69(98)66(95)55(46-84)117-72(63)113-43-40-107-37-34-104-31-24-77-59(91)20-28-110-49-75(83-62(94)19-15-11-10-14-18-58(90)76-23-16-12-8-6-4-5-7-9-13-17-27-116-120(101,102)103,50-111-29-21-60(92)78-25-32-105-35-38-108-41-44-114-73-64(81-53(2)88)70(99)67(96)56(47-85)118-73)51-112-30-22-61(93)79-26-33-106-36-39-109-42-45-115-74-65(82-54(3)89)71(100)68(97)57(48-86)119-74/h55-57,63-74,84-86,95-100H,4-51H2,1-3H3,(H,76,90)(H,77,91)(H,78,92)(H,79,93)(H,80,87)(H,81,88)(H,82,89)(H,83,94)(H2,101,102,103)/p-1
• InChIKey: ADPKZFOALYIUHZ-UHFFFAOYSA-M
• XLogP: -5.77
• TPSA: 622.91 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 35
• Rotatable Bonds: 73
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.92
LogP ≤ 5	-5.77
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': '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 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 hydrogen phosphate (CID 171399629) 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 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 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 hydrogen phosphate is CC(=O)NC1C(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCCCC(=O)NCCCCCCCCCCCCOP(=O)([O-])O)OC(CO)C(O)C1O.

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 hydrogen phosphate?

The InChIKey is ADPKZFOALYIUHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C75H139N8O36P/c1-52(87)80-63-69(98)66(95)55(46-84)117-72(63)113-43-40-107-37-34-104-31-24-77-59(91)20-28-110-49-75(83-62(94)19-15-11-10-14-18-58(90)76-23-16-12-8-6-4-5-7-9-13-17-27-116-120(101,102)103,50-111-29-21-60(92)78-25-32-105-35-38-108-41-44-114-73-64(81-53(2)88)70(99)67(96)56(47-85)118-73)51-112-30-22-61(93)79-26-33-106-36-39-109-42-45-115-74-65(82-54(3)89)71(100)68(97)57(48-86)119-74/h55-57,63-74,84-86,95-100H,4-51H2,1-3H3,(H,76,90)(H,77,91)(H,78,92)(H,79,93)(H,80,87)(H,81,88)(H,82,89)(H,83,94)(H2,101,102,103)/p-1.

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 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 hydrogen phosphate has a molecular weight of 1758.92 g/mol, XLogP of -5.77, 73 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 hydrogen phosphate is sourced from PubChem (CID 171399629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).