[(2R,3S,4R,5R,6R)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate

C73H138N2O21P2 — CID 10464206

About [(2R,3S,4R,5R,6R)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate

[(2R,3S,4R,5R,6R)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate (PubChem CID 10464206) has the molecular formula C73H138N2O21P2 and a molecular weight of 1441.85 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate
• PubChem CID: 10464206
• Molecular Formula: C73H138N2O21P2
• Molecular Weight: 1441.85 g/mol
• Exact Mass: 1440.93
• IUPAC Name: [(2R,3S,4R,5R,6R)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate
• SMILES: CCCCCC/C=C\CCCCO[C@@H](CCCCCCC)CCO[C@@H]1[C@@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCC[C@@H](O)CCCCCCC)[C@@H]2O)O[C@H](COC)[C@H]1OP(=O)(O)O
• InChI: InChI=1S/C73H138N2O21P2/c1-7-12-17-22-25-28-31-34-39-44-51-89-61(48-43-36-21-16-11-5)50-53-91-71-67(75-65(80)55-60(78)47-42-38-33-30-27-24-19-14-9-3)72(94-63(56-88-6)69(71)95-97(82,83)84)92-57-62-68(81)70(90-52-49-58(76)45-40-35-20-15-10-4)66(73(93-62)96-98(85,86)87)74-64(79)54-59(77)46-41-37-32-29-26-23-18-13-8-2/h28,31,58,61-63,66-73,76,81H,7-27,29-30,32-57H2,1-6H3,(H,74,79)(H,75,80)(H2,82,83,84)(H2,85,86,87)/b31-28-/t58-,61-,62+,63+,66+,67+,68+,69+,70+,71+,72+,73-/m0/s1
• InChIKey: RMZSLCAYHPGZOS-LXWJRUIRSA-N
• XLogP: 14.49
• TPSA: 330.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 66
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1441.85
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R,6R)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate (CID 10464206) is [(2R,3S,4R,5R,6R)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate is CCCCCC/C=C\CCCCO[C@@H](CCCCCCC)CCO[C@@H]1[C@@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCC[C@@H](O)CCCCCCC)[C@@H]2O)O[C@H](COC)[C@H]1OP(=O)(O)O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate?

The InChIKey is RMZSLCAYHPGZOS-LXWJRUIRSA-N. The full InChI is InChI=1S/C73H138N2O21P2/c1-7-12-17-22-25-28-31-34-39-44-51-89-61(48-43-36-21-16-11-5)50-53-91-71-67(75-65(80)55-60(78)47-42-38-33-30-27-24-19-14-9-3)72(94-63(56-88-6)69(71)95-97(82,83)84)92-57-62-68(81)70(90-52-49-58(76)45-40-35-20-15-10-4)66(73(93-62)96-98(85,86)87)74-64(79)54-59(77)46-41-37-32-29-26-23-18-13-8-2/h28,31,58,61-63,66-73,76,81H,7-27,29-30,32-57H2,1-6H3,(H,74,79)(H,75,80)(H2,82,83,84)(H2,85,86,87)/b31-28-/t58-,61-,62+,63+,66+,67+,68+,69+,70+,71+,72+,73-/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate?

[(2R,3S,4R,5R,6R)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate has a molecular weight of 1441.85 g/mol, XLogP of 14.49, 66 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 10464206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).