[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate

C70H134N2O19P2 — CID 90846701

About [(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate

[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate (PubChem CID 90846701) has the molecular formula C70H134N2O19P2 and a molecular weight of 1369.78 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate
• PubChem CID: 90846701
• Molecular Formula: C70H134N2O19P2
• Molecular Weight: 1369.78 g/mol
• Exact Mass: 1368.91
• IUPAC Name: [(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate
• SMILES: CCCCCCC=CCCCCCCCCCC(=O)N[C@@H]1C(OCC[C@@H](CCCCCCC)OC)[C@H](OP(=O)(OC)OC)[C@@H](COC)O[C@H]1OC[C@H]1OC(OP(=O)(OC)OC)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]1O
• InChI: InChI=1S/C70H134N2O19P2/c1-11-15-19-23-26-29-30-31-32-33-34-36-38-42-46-50-61(74)71-64-68(86-53-51-58(80-6)49-45-40-22-18-14-4)66(90-92(77,81-7)82-8)60(55-79-5)89-69(64)87-56-59-65(76)67(85-52-47-43-39-28-25-21-17-13-3)63(70(88-59)91-93(78,83-9)84-10)72-62(75)54-57(73)48-44-41-37-35-27-24-20-16-12-2/h29-30,58-60,63-70,76H,11-28,31-56H2,1-10H3,(H,71,74)(H,72,75)/t58-,59-,60-,63-,64-,65-,66-,67-,68?,69-,70?/m1/s1
• InChIKey: YQYPQOWZCWBXOW-WGRBJPKASA-N
• XLogP: 16.23
• TPSA: 249.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 63
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.78
LogP ≤ 5	16.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate?

The IUPAC name of [(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate (CID 90846701) is [(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate is CCCCCCC=CCCCCCCCCCC(=O)N[C@@H]1C(OCC[C@@H](CCCCCCC)OC)[C@H](OP(=O)(OC)OC)[C@@H](COC)O[C@H]1OC[C@H]1OC(OP(=O)(OC)OC)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate?

The InChIKey is YQYPQOWZCWBXOW-WGRBJPKASA-N. The full InChI is InChI=1S/C70H134N2O19P2/c1-11-15-19-23-26-29-30-31-32-33-34-36-38-42-46-50-61(74)71-64-68(86-53-51-58(80-6)49-45-40-22-18-14-4)66(90-92(77,81-7)82-8)60(55-79-5)89-69(64)87-56-59-65(76)67(85-52-47-43-39-28-25-21-17-13-3)63(70(88-59)91-93(78,83-9)84-10)72-62(75)54-57(73)48-44-41-37-35-27-24-20-16-12-2/h29-30,58-60,63-70,76H,11-28,31-56H2,1-10H3,(H,71,74)(H,72,75)/t58-,59-,60-,63-,64-,65-,66-,67-,68?,69-,70?/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate?

[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate has a molecular weight of 1369.78 g/mol, XLogP of 16.23, 63 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate is sourced from PubChem (CID 90846701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).