1-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2,2-bis[[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-9-[1-[4-(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxybutyl]triazol-4-yl]nonan-4-one

C76H138N3O34P — CID 158994475

About 1-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2,2-bis[[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-9-[1-[4-(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxybutyl]triazol-4-yl]nonan-4-one

1-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2,2-bis[[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-9-[1-[4-(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxybutyl]triazol-4-yl]nonan-4-one (PubChem CID 158994475) has the molecular formula C76H138N3O34P and a molecular weight of 1668.90 g/mol. Its IUPAC name is 1-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2,2-bis[[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-9-[1-[4-(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxybutyl]triazol-4-yl]nonan-4-one.

Molecular Properties

• Compound Name: 1-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2,2-bis[[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-9-[1-[4-(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxybutyl]triazol-4-yl]nonan-4-one
• PubChem CID: 158994475
• Molecular Formula: C76H138N3O34P
• Molecular Weight: 1668.90 g/mol
• Exact Mass: 1667.89
• IUPAC Name: 1-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2,2-bis[[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-9-[1-[4-(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxybutyl]triazol-4-yl]nonan-4-one
• SMILES: C=P(O)(OC)OCCCCn1cc(CCCCCC(=O)CC(COCCC(=O)CCCOCCOCCOCCOC2OC(CO)C(O)C(O)C2C)(COCCC(=O)CCCOCCOCCOCCOC2OC(CO)C(O)C(O)C2C)COCCC(=O)CCCOCCOCCOCCOC2OC(CO)C(O)C(O)C2C)nn1
• InChI: InChI=1S/C76H138N3O34P/c1-56-67(87)70(90)64(50-80)111-73(56)107-45-42-101-39-36-98-33-30-95-23-11-16-60(83)19-27-104-53-76(48-63(86)15-8-6-7-14-59-49-79(78-77-59)22-9-10-26-110-114(5,93)94-4,54-105-28-20-61(84)17-12-24-96-31-34-99-37-40-102-43-46-108-74-57(2)68(88)71(91)65(51-81)112-74)55-106-29-21-62(85)18-13-25-97-32-35-100-38-41-103-44-47-109-75-58(3)69(89)72(92)66(52-82)113-75/h49,56-58,64-75,80-82,87-93H,5-48,50-55H2,1-4H3
• InChIKey: VCSUDGJCNJXZLQ-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 485.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 75
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1668.90
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

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 1-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2,2-bis[[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-9-[1-[4-(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxybutyl]triazol-4-yl]nonan-4-one?

The IUPAC name of 1-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2,2-bis[[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-9-[1-[4-(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxybutyl]triazol-4-yl]nonan-4-one (CID 158994475) is 1-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2,2-bis[[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-9-[1-[4-(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxybutyl]triazol-4-yl]nonan-4-one.

What is the SMILES notation for 1-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2,2-bis[[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-9-[1-[4-(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxybutyl]triazol-4-yl]nonan-4-one?

The canonical SMILES for 1-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2,2-bis[[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-9-[1-[4-(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxybutyl]triazol-4-yl]nonan-4-one is C=P(O)(OC)OCCCCn1cc(CCCCCC(=O)CC(COCCC(=O)CCCOCCOCCOCCOC2OC(CO)C(O)C(O)C2C)(COCCC(=O)CCCOCCOCCOCCOC2OC(CO)C(O)C(O)C2C)COCCC(=O)CCCOCCOCCOCCOC2OC(CO)C(O)C(O)C2C)nn1.

What is the InChIKey of 1-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2,2-bis[[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-9-[1-[4-(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxybutyl]triazol-4-yl]nonan-4-one?

The InChIKey is VCSUDGJCNJXZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H138N3O34P/c1-56-67(87)70(90)64(50-80)111-73(56)107-45-42-101-39-36-98-33-30-95-23-11-16-60(83)19-27-104-53-76(48-63(86)15-8-6-7-14-59-49-79(78-77-59)22-9-10-26-110-114(5,93)94-4,54-105-28-20-61(84)17-12-24-96-31-34-99-37-40-102-43-46-108-74-57(2)68(88)71(91)65(51-81)112-74)55-106-29-21-62(85)18-13-25-97-32-35-100-38-41-103-44-47-109-75-58(3)69(89)72(92)66(52-82)113-75/h49,56-58,64-75,80-82,87-93H,5-48,50-55H2,1-4H3.

What are the key properties of 1-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2,2-bis[[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-9-[1-[4-(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxybutyl]triazol-4-yl]nonan-4-one?

1-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2,2-bis[[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-9-[1-[4-(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxybutyl]triazol-4-yl]nonan-4-one has a molecular weight of 1668.90 g/mol, XLogP of 0.65, 75 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]-2,2-bis[[6-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]-3-oxohexoxy]methyl]-9-[1-[4-(hydroxy-methoxy-methylidene-λ5-phosphanyl)oxybutyl]triazol-4-yl]nonan-4-one is sourced from PubChem (CID 158994475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).