[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecoxy)oxan-2-yl] dihydrogen phosphate

C68H131NO19P2 — CID 10418968

About [(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecoxy)oxan-2-yl] dihydrogen phosphate

[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecoxy)oxan-2-yl] dihydrogen phosphate (PubChem CID 10418968) has the molecular formula C68H131NO19P2 and a molecular weight of 1328.73 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecoxy)oxan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecoxy)oxan-2-yl] dihydrogen phosphate
• PubChem CID: 10418968
• Molecular Formula: C68H131NO19P2
• Molecular Weight: 1328.73 g/mol
• Exact Mass: 1327.88
• IUPAC Name: [(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecoxy)oxan-2-yl] dihydrogen phosphate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](OP(=O)(O)O)[C@H](OCCC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC
• InChI: InChI=1S/C68H131NO19P2/c1-7-11-15-19-22-25-27-28-29-30-31-33-36-40-44-48-60(71)69-61-64(82-53-50-57(80-6)47-43-38-18-14-10-4)63(87-89(73,74)75)59(54-79-5)86-67(61)84-55-58-62(72)65(81-51-45-41-37-34-26-23-20-16-12-8-2)66(68(85-58)88-90(76,77)78)83-52-49-56(70)46-42-39-35-32-24-21-17-13-9-3/h25,27,57-59,61-68,72H,7-24,26,28-55H2,1-6H3,(H,69,71)(H2,73,74,75)(H2,76,77,78)/b27-25-/t57-,58-,59-,61-,62-,63-,64-,65+,66-,67-,68+/m1/s1
• InChIKey: XSASCNUIDUVNDP-CRBQRZIVSA-N
• XLogP: 15.29
• TPSA: 273.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 62
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1328.73
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecoxy)oxan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecoxy)oxan-2-yl] dihydrogen phosphate (CID 10418968) is [(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecoxy)oxan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecoxy)oxan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecoxy)oxan-2-yl] dihydrogen phosphate is CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](OP(=O)(O)O)[C@H](OCCC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC.

What is the InChIKey of [(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecoxy)oxan-2-yl] dihydrogen phosphate?

The InChIKey is XSASCNUIDUVNDP-CRBQRZIVSA-N. The full InChI is InChI=1S/C68H131NO19P2/c1-7-11-15-19-22-25-27-28-29-30-31-33-36-40-44-48-60(71)69-61-64(82-53-50-57(80-6)47-43-38-18-14-10-4)63(87-89(73,74)75)59(54-79-5)86-67(61)84-55-58-62(72)65(81-51-45-41-37-34-26-23-20-16-12-8-2)66(68(85-58)88-90(76,77)78)83-52-49-56(70)46-42-39-35-32-24-21-17-13-9-3/h25,27,57-59,61-68,72H,7-24,26,28-55H2,1-6H3,(H,69,71)(H2,73,74,75)(H2,76,77,78)/b27-25-/t57-,58-,59-,61-,62-,63-,64-,65+,66-,67-,68+/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecoxy)oxan-2-yl] dihydrogen phosphate?

[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecoxy)oxan-2-yl] dihydrogen phosphate has a molecular weight of 1328.73 g/mol, XLogP of 15.29, 62 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecoxy)oxan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 10418968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).