2-[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-tetradecoxyoxan-2-yl]oxyacetic acid

C70H134NO17P — CID 10351462

About 2-[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-tetradecoxyoxan-2-yl]oxyacetic acid

2-[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-tetradecoxyoxan-2-yl]oxyacetic acid (PubChem CID 10351462) has the molecular formula C70H134NO17P and a molecular weight of 1292.81 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-tetradecoxyoxan-2-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-tetradecoxyoxan-2-yl]oxyacetic acid
• PubChem CID: 10351462
• Molecular Formula: C70H134NO17P
• Molecular Weight: 1292.81 g/mol
• Exact Mass: 1291.94
• IUPAC Name: 2-[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-tetradecoxyoxan-2-yl]oxyacetic acid
• SMILES: CCCCCC/C=C/CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OCC(=O)O)[C@H](OCCCCCCCCCCCCCC)[C@@H](OCCCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCCC(CCCCCCC)OC
• InChI: InChI=1S/C70H134NO17P/c1-7-11-15-19-22-25-28-30-31-32-33-35-38-42-46-50-61(72)71-63-66(83-54-51-58(80-6)49-45-41-18-14-10-4)65(88-89(76,77)78)60(55-79-5)87-69(63)84-56-59-64(75)67(81-52-47-43-39-36-27-24-21-17-13-9-3)68(70(86-59)85-57-62(73)74)82-53-48-44-40-37-34-29-26-23-20-16-12-8-2/h25,28,58-60,63-70,75H,7-24,26-27,29-57H2,1-6H3,(H,71,72)(H,73,74)(H2,76,77,78)/b28-25+/t58?,59-,60-,63-,64-,65-,66-,67+,68-,69-,70+/m1/s1
• InChIKey: KBQPKWXBKFQXAV-GQOHDVBKSA-N
• XLogP: 16.10
• TPSA: 236.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 63
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.81
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 2-[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-tetradecoxyoxan-2-yl]oxyacetic acid?

The IUPAC name of 2-[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-tetradecoxyoxan-2-yl]oxyacetic acid (CID 10351462) is 2-[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-tetradecoxyoxan-2-yl]oxyacetic acid.

What is the SMILES notation for 2-[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-tetradecoxyoxan-2-yl]oxyacetic acid?

The canonical SMILES for 2-[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-tetradecoxyoxan-2-yl]oxyacetic acid is CCCCCC/C=C/CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OCC(=O)O)[C@H](OCCCCCCCCCCCCCC)[C@@H](OCCCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCCC(CCCCCCC)OC.

What is the InChIKey of 2-[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-tetradecoxyoxan-2-yl]oxyacetic acid?

The InChIKey is KBQPKWXBKFQXAV-GQOHDVBKSA-N. The full InChI is InChI=1S/C70H134NO17P/c1-7-11-15-19-22-25-28-30-31-32-33-35-38-42-46-50-61(72)71-63-66(83-54-51-58(80-6)49-45-41-18-14-10-4)65(88-89(76,77)78)60(55-79-5)87-69(63)84-56-59-64(75)67(81-52-47-43-39-36-27-24-21-17-13-9-3)68(70(86-59)85-57-62(73)74)82-53-48-44-40-37-34-29-26-23-20-16-12-8-2/h25,28,58-60,63-70,75H,7-24,26-27,29-57H2,1-6H3,(H,71,72)(H,73,74)(H2,76,77,78)/b28-25+/t58?,59-,60-,63-,64-,65-,66-,67+,68-,69-,70+/m1/s1.

What are the key properties of 2-[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-tetradecoxyoxan-2-yl]oxyacetic acid?

2-[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-tetradecoxyoxan-2-yl]oxyacetic acid has a molecular weight of 1292.81 g/mol, XLogP of 16.10, 63 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4S,5R,6R)-4-dodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-tetradecoxyoxan-2-yl]oxyacetic acid is sourced from PubChem (CID 10351462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).