[(3R,4S,6R)-6-[6-[3-[2-[3-[6-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[[(2R,3S,5S)-3-[2-isocyanoethoxy(methyl)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxypropoxy]propoxy-(2-isocyanoethoxy)phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

C88H153N6O33P5 — CID 118402273

About [(3R,4S,6R)-6-[6-[3-[2-[3-[6-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[[(2R,3S,5S)-3-[2-isocyanoethoxy(methyl)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxypropoxy]propoxy-(2-isocyanoethoxy)phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

[(3R,4S,6R)-6-[6-[3-[2-[3-[6-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[[(2R,3S,5S)-3-[2-isocyanoethoxy(methyl)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxypropoxy]propoxy-(2-isocyanoethoxy)phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 118402273) has the molecular formula C88H153N6O33P5 and a molecular weight of 1978.07 g/mol. Its IUPAC name is [(3R,4S,6R)-6-[6-[3-[2-[3-[6-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[[(2R,3S,5S)-3-[2-isocyanoethoxy(methyl)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxypropoxy]propoxy-(2-isocyanoethoxy)phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-6-[6-[3-[2-[3-[6-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[[(2R,3S,5S)-3-[2-isocyanoethoxy(methyl)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxypropoxy]propoxy-(2-isocyanoethoxy)phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• PubChem CID: 118402273
• Molecular Formula: C88H153N6O33P5
• Molecular Weight: 1978.07 g/mol
• Exact Mass: 1976.92
• IUPAC Name: [(3R,4S,6R)-6-[6-[3-[2-[3-[6-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[[(2R,3S,5S)-3-[2-isocyanoethoxy(methyl)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxypropoxy]propoxy-(2-isocyanoethoxy)phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• SMILES: [C-]#[N+]CCOP(OCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](C)[C@H](C)C1C)OCCCOCC(COCCCOP(OCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](C)[C@H](C)C1C)OCC[N+]#[C-])(COCCCOP(OCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](C)[C@H](C)C1NC(C)=O)OCC[N+]#[C-])COP(=O)(OCCC#N)OC[C@H]1O[C@@H](C)C[C@@H]1OP(C)(=O)OCC[N+]#[C-]
• InChI: InChI=1S/C88H153N6O33P5/c1-66-57-79(127-131(18,99)119-56-39-93-17)83(123-66)61-121-132(100,120-52-31-35-89)122-65-88(62-101-40-32-49-113-128(116-53-36-90-14)110-46-28-22-19-25-43-104-85-73(8)67(2)69(4)80(124-85)58-107-76(11)96,63-102-41-33-50-114-129(117-54-37-91-15)111-47-29-23-20-26-44-105-86-74(9)68(3)70(5)81(125-86)59-108-77(12)97)64-103-42-34-51-115-130(118-55-38-92-16)112-48-30-24-21-27-45-106-87-84(94-75(10)95)72(7)71(6)82(126-87)60-109-78(13)98/h66-74,79-87H,19-34,36-65H2,1-13,18H3,(H,94,95)/t66-,67-,68-,69+,70+,71+,72-,73?,74?,79-,80?,81?,82?,83+,84?,85+,86+,87+,88?,128?,129?,130?,131?,132?/m0/s1
• InChIKey: FIMICJUQSADADQ-CHBFKHMBSA-N
• XLogP: 16.36
• TPSA: 404.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 78
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1978.07
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(3R,4S,6R)-6-[6-[3-[2-[3-[6-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[[(2R,3S,5S)-3-[2-isocyanoethoxy(methyl)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxypropoxy]propoxy-(2-isocyanoethoxy)phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4S,6R)-6-[6-[3-[2-[3-[6-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[[(2R,3S,5S)-3-[2-isocyanoethoxy(methyl)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxypropoxy]propoxy-(2-isocyanoethoxy)phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 118402273) is [(3R,4S,6R)-6-[6-[3-[2-[3-[6-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[[(2R,3S,5S)-3-[2-isocyanoethoxy(methyl)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxypropoxy]propoxy-(2-isocyanoethoxy)phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4S,6R)-6-[6-[3-[2-[3-[6-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[[(2R,3S,5S)-3-[2-isocyanoethoxy(methyl)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxypropoxy]propoxy-(2-isocyanoethoxy)phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4S,6R)-6-[6-[3-[2-[3-[6-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[[(2R,3S,5S)-3-[2-isocyanoethoxy(methyl)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxypropoxy]propoxy-(2-isocyanoethoxy)phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is [C-]#[N+]CCOP(OCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](C)[C@H](C)C1C)OCCCOCC(COCCCOP(OCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](C)[C@H](C)C1C)OCC[N+]#[C-])(COCCCOP(OCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](C)[C@H](C)C1NC(C)=O)OCC[N+]#[C-])COP(=O)(OCCC#N)OC[C@H]1O[C@@H](C)C[C@@H]1OP(C)(=O)OCC[N+]#[C-].

What is the InChIKey of [(3R,4S,6R)-6-[6-[3-[2-[3-[6-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[[(2R,3S,5S)-3-[2-isocyanoethoxy(methyl)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxypropoxy]propoxy-(2-isocyanoethoxy)phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The InChIKey is FIMICJUQSADADQ-CHBFKHMBSA-N. The full InChI is InChI=1S/C88H153N6O33P5/c1-66-57-79(127-131(18,99)119-56-39-93-17)83(123-66)61-121-132(100,120-52-31-35-89)122-65-88(62-101-40-32-49-113-128(116-53-36-90-14)110-46-28-22-19-25-43-104-85-73(8)67(2)69(4)80(124-85)58-107-76(11)96,63-102-41-33-50-114-129(117-54-37-91-15)111-47-29-23-20-26-44-105-86-74(9)68(3)70(5)81(125-86)59-108-77(12)97)64-103-42-34-51-115-130(118-55-38-92-16)112-48-30-24-21-27-45-106-87-84(94-75(10)95)72(7)71(6)82(126-87)60-109-78(13)98/h66-74,79-87H,19-34,36-65H2,1-13,18H3,(H,94,95)/t66-,67-,68-,69+,70+,71+,72-,73?,74?,79-,80?,81?,82?,83+,84?,85+,86+,87+,88?,128?,129?,130?,131?,132?/m0/s1.

What are the key properties of [(3R,4S,6R)-6-[6-[3-[2-[3-[6-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[[(2R,3S,5S)-3-[2-isocyanoethoxy(methyl)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxypropoxy]propoxy-(2-isocyanoethoxy)phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

[(3R,4S,6R)-6-[6-[3-[2-[3-[6-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[[(2R,3S,5S)-3-[2-isocyanoethoxy(methyl)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxypropoxy]propoxy-(2-isocyanoethoxy)phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 1978.07 g/mol, XLogP of 16.36, 78 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-6-[6-[3-[2-[3-[6-[(2R,4S,5R)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[[(2R,3S,5S)-3-[2-isocyanoethoxy(methyl)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxypropoxy]propoxy-(2-isocyanoethoxy)phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 118402273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).