19-[tert-butyl(methanidyl)phosphoryl]oxy-12-oxo-N-[1-[3-oxo-3-[[5-oxo-9-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]propoxy]-3-[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]nonadecanamide

C80H146N6O31P- — CID 147100945

About 19-[tert-butyl(methanidyl)phosphoryl]oxy-12-oxo-N-[1-[3-oxo-3-[[5-oxo-9-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]propoxy]-3-[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]nonadecanamide

19-[tert-butyl(methanidyl)phosphoryl]oxy-12-oxo-N-[1-[3-oxo-3-[[5-oxo-9-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]propoxy]-3-[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]nonadecanamide (PubChem CID 147100945) has the molecular formula C80H146N6O31P- and a molecular weight of 1719.03 g/mol. Its IUPAC name is 19-[tert-butyl(methanidyl)phosphoryl]oxy-12-oxo-N-[1-[3-oxo-3-[[5-oxo-9-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]propoxy]-3-[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]nonadecanamide.

Molecular Properties

• Compound Name: 19-[tert-butyl(methanidyl)phosphoryl]oxy-12-oxo-N-[1-[3-oxo-3-[[5-oxo-9-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]propoxy]-3-[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]nonadecanamide
• PubChem CID: 147100945
• Molecular Formula: C80H146N6O31P-
• Molecular Weight: 1719.03 g/mol
• Exact Mass: 1717.98
• IUPAC Name: 19-[tert-butyl(methanidyl)phosphoryl]oxy-12-oxo-N-[1-[3-oxo-3-[[5-oxo-9-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]propoxy]-3-[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]nonadecanamide
• SMILES: [CH2-]P(=O)(OCCCCCCCC(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCCCC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)COCCC(=O)NCCCNC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C(C)(C)C
• InChI: InChI=1S/C80H146N6O31P/c1-79(2,3)118(4,107)114-46-22-13-9-11-15-29-56(90)28-14-10-7-5-6-8-12-16-34-66(97)86-80(53-108-47-35-63(94)81-38-21-17-30-57(91)31-18-23-43-111-76-73(104)70(101)67(98)58(50-87)115-76,54-109-48-36-64(95)84-41-26-39-82-61(92)32-19-24-44-112-77-74(105)71(102)68(99)59(51-88)116-77)55-110-49-37-65(96)85-42-27-40-83-62(93)33-20-25-45-113-78-75(106)72(103)69(100)60(52-89)117-78/h58-60,67-78,87-89,98-106H,4-55H2,1-3H3,(H,81,94)(H,82,92)(H,83,93)(H,84,95)(H,85,96)(H,86,97)/q-1/t58?,59?,60?,67-,68-,69-,70+,71+,72+,73?,74?,75?,76+,77+,78+,80?,118?/m1/s1
• InChIKey: BKQKIURWDLBICI-FHXAMURCSA-N
• XLogP: 0.82
• TPSA: 560.87 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 70
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1719.03
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[tert-butyl(methanidyl)phosphoryl]oxy-12-oxo-N-[1-[3-oxo-3-[[5-oxo-9-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]propoxy]-3-[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]nonadecanamide?

The IUPAC name of 19-[tert-butyl(methanidyl)phosphoryl]oxy-12-oxo-N-[1-[3-oxo-3-[[5-oxo-9-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]propoxy]-3-[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]nonadecanamide (CID 147100945) is 19-[tert-butyl(methanidyl)phosphoryl]oxy-12-oxo-N-[1-[3-oxo-3-[[5-oxo-9-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]propoxy]-3-[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]nonadecanamide.

What is the SMILES notation for 19-[tert-butyl(methanidyl)phosphoryl]oxy-12-oxo-N-[1-[3-oxo-3-[[5-oxo-9-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]propoxy]-3-[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]nonadecanamide?

The canonical SMILES for 19-[tert-butyl(methanidyl)phosphoryl]oxy-12-oxo-N-[1-[3-oxo-3-[[5-oxo-9-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]propoxy]-3-[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]nonadecanamide is [CH2-]P(=O)(OCCCCCCCC(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCCCC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)COCCC(=O)NCCCNC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C(C)(C)C.

What is the InChIKey of 19-[tert-butyl(methanidyl)phosphoryl]oxy-12-oxo-N-[1-[3-oxo-3-[[5-oxo-9-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]propoxy]-3-[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]nonadecanamide?

The InChIKey is BKQKIURWDLBICI-FHXAMURCSA-N. The full InChI is InChI=1S/C80H146N6O31P/c1-79(2,3)118(4,107)114-46-22-13-9-11-15-29-56(90)28-14-10-7-5-6-8-12-16-34-66(97)86-80(53-108-47-35-63(94)81-38-21-17-30-57(91)31-18-23-43-111-76-73(104)70(101)67(98)58(50-87)115-76,54-109-48-36-64(95)84-41-26-39-82-61(92)32-19-24-44-112-77-74(105)71(102)68(99)59(51-88)116-77)55-110-49-37-65(96)85-42-27-40-83-62(93)33-20-25-45-113-78-75(106)72(103)69(100)60(52-89)117-78/h58-60,67-78,87-89,98-106H,4-55H2,1-3H3,(H,81,94)(H,82,92)(H,83,93)(H,84,95)(H,85,96)(H,86,97)/q-1/t58?,59?,60?,67-,68-,69-,70+,71+,72+,73?,74?,75?,76+,77+,78+,80?,118?/m1/s1.

What are the key properties of 19-[tert-butyl(methanidyl)phosphoryl]oxy-12-oxo-N-[1-[3-oxo-3-[[5-oxo-9-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]propoxy]-3-[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]nonadecanamide?

19-[tert-butyl(methanidyl)phosphoryl]oxy-12-oxo-N-[1-[3-oxo-3-[[5-oxo-9-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]propoxy]-3-[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]nonadecanamide has a molecular weight of 1719.03 g/mol, XLogP of 0.82, 70 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[tert-butyl(methanidyl)phosphoryl]oxy-12-oxo-N-[1-[3-oxo-3-[[5-oxo-9-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonyl]amino]propoxy]-3-[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]nonadecanamide is sourced from PubChem (CID 147100945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).