6-aminohexyl methyl hydrogen phosphate;N-[7-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]heptyl]-N'-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;ethane

C69H135N6O23P — CID 158418954

About 6-aminohexyl methyl hydrogen phosphate;N-[7-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]heptyl]-N'-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;ethane

6-aminohexyl methyl hydrogen phosphate;N-[7-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]heptyl]-N'-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;ethane (PubChem CID 158418954) has the molecular formula C69H135N6O23P and a molecular weight of 1447.83 g/mol. Its IUPAC name is 6-aminohexyl methyl hydrogen phosphate;N-[7-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]heptyl]-N'-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;ethane.

Molecular Properties

• Compound Name: 6-aminohexyl methyl hydrogen phosphate;N-[7-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]heptyl]-N'-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;ethane
• PubChem CID: 158418954
• Molecular Formula: C69H135N6O23P
• Molecular Weight: 1447.83 g/mol
• Exact Mass: 1446.93
• IUPAC Name: 6-aminohexyl methyl hydrogen phosphate;N-[7-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]heptyl]-N'-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;ethane
• SMILES: CC.COCCCNC(=O)CCCC(=O)NC(CCC(=O)NCCCCCCCC1CC(CO)C(O)C(O)C1C)(CCC(=O)NCCCCCCOC1OC(CO)C(O)C(O)C1C)CCC(=O)NCCCCCCOC1OC(CO)C(O)C(O)C1C.COP(=O)(O)OCCCCCCN
• InChI: InChI=1S/C60H111N5O19.C7H18NO4P.C2H6/c1-40-43(36-44(37-66)55(77)52(40)74)20-12-6-5-7-13-29-61-48(70)23-26-60(65-51(73)22-18-21-47(69)64-32-19-33-80-4,27-24-49(71)62-30-14-8-10-16-34-81-58-41(2)53(75)56(78)45(38-67)83-58)28-25-50(72)63-31-15-9-11-17-35-82-59-42(3)54(76)57(79)46(39-68)84-59;1-11-13(9,10)12-7-5-3-2-4-6-8;1-2/h40-46,52-59,66-68,74-79H,5-39H2,1-4H3,(H,61,70)(H,62,71)(H,63,72)(H,64,69)(H,65,73);2-8H2,1H3,(H,9,10);1-2H3
• InChIKey: HAGFIYUMVYZVGQ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 455.50 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 53
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.83
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

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-aminohexyl methyl hydrogen phosphate;N-[7-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]heptyl]-N'-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;ethane?

The IUPAC name of 6-aminohexyl methyl hydrogen phosphate;N-[7-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]heptyl]-N'-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;ethane (CID 158418954) is 6-aminohexyl methyl hydrogen phosphate;N-[7-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]heptyl]-N'-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;ethane.

What is the SMILES notation for 6-aminohexyl methyl hydrogen phosphate;N-[7-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]heptyl]-N'-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;ethane?

The canonical SMILES for 6-aminohexyl methyl hydrogen phosphate;N-[7-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]heptyl]-N'-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;ethane is CC.COCCCNC(=O)CCCC(=O)NC(CCC(=O)NCCCCCCCC1CC(CO)C(O)C(O)C1C)(CCC(=O)NCCCCCCOC1OC(CO)C(O)C(O)C1C)CCC(=O)NCCCCCCOC1OC(CO)C(O)C(O)C1C.COP(=O)(O)OCCCCCCN.

What is the InChIKey of 6-aminohexyl methyl hydrogen phosphate;N-[7-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]heptyl]-N'-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;ethane?

The InChIKey is HAGFIYUMVYZVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H111N5O19.C7H18NO4P.C2H6/c1-40-43(36-44(37-66)55(77)52(40)74)20-12-6-5-7-13-29-61-48(70)23-26-60(65-51(73)22-18-21-47(69)64-32-19-33-80-4,27-24-49(71)62-30-14-8-10-16-34-81-58-41(2)53(75)56(78)45(38-67)83-58)28-25-50(72)63-31-15-9-11-17-35-82-59-42(3)54(76)57(79)46(39-68)84-59;1-11-13(9,10)12-7-5-3-2-4-6-8;1-2/h40-46,52-59,66-68,74-79H,5-39H2,1-4H3,(H,61,70)(H,62,71)(H,63,72)(H,64,69)(H,65,73);2-8H2,1H3,(H,9,10);1-2H3.

What are the key properties of 6-aminohexyl methyl hydrogen phosphate;N-[7-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]heptyl]-N'-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;ethane?

6-aminohexyl methyl hydrogen phosphate;N-[7-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]heptyl]-N'-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;ethane has a molecular weight of 1447.83 g/mol, XLogP of 3.78, 53 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-aminohexyl methyl hydrogen phosphate;N-[7-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]heptyl]-N'-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[3-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;ethane is sourced from PubChem (CID 158418954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).