[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-4-decoxy-3,6-dihydroxy-5-(3-oxotetradecanoyloxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-5-phosphonooxyoxan-3-yl] octadec-11-enoate

C65H121O18P — CID 91277048

About [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-4-decoxy-3,6-dihydroxy-5-(3-oxotetradecanoyloxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-5-phosphonooxyoxan-3-yl] octadec-11-enoate

[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-4-decoxy-3,6-dihydroxy-5-(3-oxotetradecanoyloxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-5-phosphonooxyoxan-3-yl] octadec-11-enoate (PubChem CID 91277048) has the molecular formula C65H121O18P and a molecular weight of 1221.64 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-4-decoxy-3,6-dihydroxy-5-(3-oxotetradecanoyloxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-5-phosphonooxyoxan-3-yl] octadec-11-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-4-decoxy-3,6-dihydroxy-5-(3-oxotetradecanoyloxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-5-phosphonooxyoxan-3-yl] octadec-11-enoate
• PubChem CID: 91277048
• Molecular Formula: C65H121O18P
• Molecular Weight: 1221.64 g/mol
• Exact Mass: 1220.83
• IUPAC Name: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-4-decoxy-3,6-dihydroxy-5-(3-oxotetradecanoyloxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-5-phosphonooxyoxan-3-yl] octadec-11-enoate
• SMILES: CCCCCCC=CCCCCCCCCCC(=O)O[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@H](OC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC
• InChI: InChI=1S/C65H121O18P/c1-6-10-14-18-21-24-25-26-27-28-29-31-33-37-41-45-56(68)81-63-61(77-48-46-53(75-5)44-40-35-17-13-9-4)59(83-84(72,73)74)54(50-66)80-65(63)78-51-55-58(70)60(76-47-42-38-34-23-20-16-12-8-3)62(64(71)79-55)82-57(69)49-52(67)43-39-36-32-30-22-19-15-11-7-2/h24-25,53-55,58-66,70-71H,6-23,26-51H2,1-5H3,(H2,72,73,74)/t53-,54-,55-,58-,59-,60+,61+,62-,63-,64+,65-/m1/s1
• InChIKey: AMVLOKHODYLKJM-AXZSJWFPSA-N
• XLogP: 13.69
• TPSA: 252.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 56
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.64
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-4-decoxy-3,6-dihydroxy-5-(3-oxotetradecanoyloxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-5-phosphonooxyoxan-3-yl] octadec-11-enoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-4-decoxy-3,6-dihydroxy-5-(3-oxotetradecanoyloxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-5-phosphonooxyoxan-3-yl] octadec-11-enoate (CID 91277048) is [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-4-decoxy-3,6-dihydroxy-5-(3-oxotetradecanoyloxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-5-phosphonooxyoxan-3-yl] octadec-11-enoate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-4-decoxy-3,6-dihydroxy-5-(3-oxotetradecanoyloxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-5-phosphonooxyoxan-3-yl] octadec-11-enoate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-4-decoxy-3,6-dihydroxy-5-(3-oxotetradecanoyloxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-5-phosphonooxyoxan-3-yl] octadec-11-enoate is CCCCCCC=CCCCCCCCCCC(=O)O[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@H](OC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC.

What is the InChIKey of [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-4-decoxy-3,6-dihydroxy-5-(3-oxotetradecanoyloxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-5-phosphonooxyoxan-3-yl] octadec-11-enoate?

The InChIKey is AMVLOKHODYLKJM-AXZSJWFPSA-N. The full InChI is InChI=1S/C65H121O18P/c1-6-10-14-18-21-24-25-26-27-28-29-31-33-37-41-45-56(68)81-63-61(77-48-46-53(75-5)44-40-35-17-13-9-4)59(83-84(72,73)74)54(50-66)80-65(63)78-51-55-58(70)60(76-47-42-38-34-23-20-16-12-8-3)62(64(71)79-55)82-57(69)49-52(67)43-39-36-32-30-22-19-15-11-7-2/h24-25,53-55,58-66,70-71H,6-23,26-51H2,1-5H3,(H2,72,73,74)/t53-,54-,55-,58-,59-,60+,61+,62-,63-,64+,65-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-4-decoxy-3,6-dihydroxy-5-(3-oxotetradecanoyloxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-5-phosphonooxyoxan-3-yl] octadec-11-enoate?

[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-4-decoxy-3,6-dihydroxy-5-(3-oxotetradecanoyloxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-5-phosphonooxyoxan-3-yl] octadec-11-enoate has a molecular weight of 1221.64 g/mol, XLogP of 13.69, 56 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-4-decoxy-3,6-dihydroxy-5-(3-oxotetradecanoyloxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-5-phosphonooxyoxan-3-yl] octadec-11-enoate is sourced from PubChem (CID 91277048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).