6-[12-[2-[2-[3-[4-[[1,3-bis[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]hexyl methyl phosphate

C84H147N11O32P- — CID 169285116

About 6-[12-[2-[2-[3-[4-[[1,3-bis[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]hexyl methyl phosphate

6-[12-[2-[2-[3-[4-[[1,3-bis[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]hexyl methyl phosphate (PubChem CID 169285116) has the molecular formula C84H147N11O32P- and a molecular weight of 1854.12 g/mol. Its IUPAC name is 6-[12-[2-[2-[3-[4-[[1,3-bis[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]hexyl methyl phosphate.

Molecular Properties

• Compound Name: 6-[12-[2-[2-[3-[4-[[1,3-bis[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]hexyl methyl phosphate
• PubChem CID: 169285116
• Molecular Formula: C84H147N11O32P-
• Molecular Weight: 1854.12 g/mol
• Exact Mass: 1853.00
• IUPAC Name: 6-[12-[2-[2-[3-[4-[[1,3-bis[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]hexyl methyl phosphate
• SMILES: COP(=O)([O-])OCCCCCCC1C2CCc3nnn(CCOCCOCCC(=O)N4CCC(C(=O)NC(COCCC(=O)NCCCCCCOC5OC(CO)C(O)C(O)C5NC(C)=O)(COCCC(=O)NCCCCCCOC5OC(CO)C(O)C(O)C5NC(C)=O)COCCC(=O)NCCCCCCOC5OC(CO)C(O)C(O)C5NC(C)=O)CC4)c3CCC12
• InChI: InChI=1S/C84H148N11O32P/c1-55(99)88-71-77(109)74(106)64(49-96)125-81(71)121-38-17-10-6-14-32-85-67(102)28-42-118-52-84(53-119-43-29-68(103)86-33-15-7-11-18-39-122-82-72(89-56(2)100)78(110)75(107)65(50-97)126-82,54-120-44-30-69(104)87-34-16-8-12-19-40-123-83-73(90-57(3)101)79(111)76(108)66(51-98)127-83)91-80(112)58-26-35-94(36-27-58)70(105)31-45-116-47-48-117-46-37-95-63-25-23-61-59(60(61)22-24-62(63)92-93-95)21-13-5-9-20-41-124-128(113,114)115-4/h58-61,64-66,71-79,81-83,96-98,106-111H,5-54H2,1-4H3,(H,85,102)(H,86,103)(H,87,104)(H,88,99)(H,89,100)(H,90,101)(H,91,112)(H,113,114)/p-1
• InChIKey: CLTBSSWHJLWIQS-UHFFFAOYSA-M
• XLogP: -2.25
• TPSA: 596.91 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 65
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1854.12
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	16
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 6-[12-[2-[2-[3-[4-[[1,3-bis[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]hexyl methyl phosphate?

The IUPAC name of 6-[12-[2-[2-[3-[4-[[1,3-bis[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]hexyl methyl phosphate (CID 169285116) is 6-[12-[2-[2-[3-[4-[[1,3-bis[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]hexyl methyl phosphate.

What is the SMILES notation for 6-[12-[2-[2-[3-[4-[[1,3-bis[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]hexyl methyl phosphate?

The canonical SMILES for 6-[12-[2-[2-[3-[4-[[1,3-bis[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]hexyl methyl phosphate is COP(=O)([O-])OCCCCCCC1C2CCc3nnn(CCOCCOCCC(=O)N4CCC(C(=O)NC(COCCC(=O)NCCCCCCOC5OC(CO)C(O)C(O)C5NC(C)=O)(COCCC(=O)NCCCCCCOC5OC(CO)C(O)C(O)C5NC(C)=O)COCCC(=O)NCCCCCCOC5OC(CO)C(O)C(O)C5NC(C)=O)CC4)c3CCC12.

What is the InChIKey of 6-[12-[2-[2-[3-[4-[[1,3-bis[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]hexyl methyl phosphate?

The InChIKey is CLTBSSWHJLWIQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C84H148N11O32P/c1-55(99)88-71-77(109)74(106)64(49-96)125-81(71)121-38-17-10-6-14-32-85-67(102)28-42-118-52-84(53-119-43-29-68(103)86-33-15-7-11-18-39-122-82-72(89-56(2)100)78(110)75(107)65(50-97)126-82,54-120-44-30-69(104)87-34-16-8-12-19-40-123-83-73(90-57(3)101)79(111)76(108)66(51-98)127-83)91-80(112)58-26-35-94(36-27-58)70(105)31-45-116-47-48-117-46-37-95-63-25-23-61-59(60(61)22-24-62(63)92-93-95)21-13-5-9-20-41-124-128(113,114)115-4/h58-61,64-66,71-79,81-83,96-98,106-111H,5-54H2,1-4H3,(H,85,102)(H,86,103)(H,87,104)(H,88,99)(H,89,100)(H,90,101)(H,91,112)(H,113,114)/p-1.

What are the key properties of 6-[12-[2-[2-[3-[4-[[1,3-bis[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]hexyl methyl phosphate?

6-[12-[2-[2-[3-[4-[[1,3-bis[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]hexyl methyl phosphate has a molecular weight of 1854.12 g/mol, XLogP of -2.25, 65 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[12-[2-[2-[3-[4-[[1,3-bis[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]hexyl methyl phosphate is sourced from PubChem (CID 169285116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).