[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-[[(3R)-3-pentadecanoyloxypentadecanoyl]amino]-5-phosphonooxy-4-[(3R)-3-tridecanoyloxypentadecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxypentadecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxypentadecanoate

C101H191N2O21P — CID 158709916

About [(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-[[(3R)-3-pentadecanoyloxypentadecanoyl]amino]-5-phosphonooxy-4-[(3R)-3-tridecanoyloxypentadecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxypentadecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxypentadecanoate

[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-[[(3R)-3-pentadecanoyloxypentadecanoyl]amino]-5-phosphonooxy-4-[(3R)-3-tridecanoyloxypentadecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxypentadecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxypentadecanoate (PubChem CID 158709916) has the molecular formula C101H191N2O21P and a molecular weight of 1800.61 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-[[(3R)-3-pentadecanoyloxypentadecanoyl]amino]-5-phosphonooxy-4-[(3R)-3-tridecanoyloxypentadecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxypentadecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxypentadecanoate.

Molecular Properties

• Compound Name: [(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-[[(3R)-3-pentadecanoyloxypentadecanoyl]amino]-5-phosphonooxy-4-[(3R)-3-tridecanoyloxypentadecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxypentadecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxypentadecanoate
• PubChem CID: 158709916
• Molecular Formula: C101H191N2O21P
• Molecular Weight: 1800.61 g/mol
• Exact Mass: 1799.37
• IUPAC Name: [(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-[[(3R)-3-pentadecanoyloxypentadecanoyl]amino]-5-phosphonooxy-4-[(3R)-3-tridecanoyloxypentadecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxypentadecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxypentadecanoate
• SMILES: CCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC)CC(=O)NC1[C@H](OCC2OC(C)C(NC(=O)C[C@H](O)CCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCC)[C@@H]2O)OC(CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C101H191N2O21P/c1-8-14-20-26-32-38-44-45-51-57-62-68-74-91(109)119-85(72-66-60-54-48-41-35-29-23-17-11-4)78-90(108)103-96-100(123-94(112)79-86(73-67-61-55-49-42-36-30-24-18-12-5)120-92(110)75-69-63-56-50-43-37-31-25-19-13-6)98(124-125(114,115)116)87(80-104)121-101(96)117-81-88-97(113)99(122-93(111)77-84(106)71-65-59-53-47-40-34-28-22-16-10-3)95(82(7)118-88)102-89(107)76-83(105)70-64-58-52-46-39-33-27-21-15-9-2/h82-88,95-101,104-106,113H,8-81H2,1-7H3,(H,102,107)(H,103,108)(H2,114,115,116)/t82?,83-,84-,85-,86-,87?,88?,95?,96?,97-,98-,99-,100-,101-/m1/s1
• InChIKey: ZBPGMALLBZEZHG-NREWVUMSSA-N
• XLogP: 23.89
• TPSA: 338.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 88
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1800.61
LogP ≤ 5	23.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-[[(3R)-3-pentadecanoyloxypentadecanoyl]amino]-5-phosphonooxy-4-[(3R)-3-tridecanoyloxypentadecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxypentadecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxypentadecanoate?

The IUPAC name of [(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-[[(3R)-3-pentadecanoyloxypentadecanoyl]amino]-5-phosphonooxy-4-[(3R)-3-tridecanoyloxypentadecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxypentadecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxypentadecanoate (CID 158709916) is [(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-[[(3R)-3-pentadecanoyloxypentadecanoyl]amino]-5-phosphonooxy-4-[(3R)-3-tridecanoyloxypentadecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxypentadecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxypentadecanoate.

What is the SMILES notation for [(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-[[(3R)-3-pentadecanoyloxypentadecanoyl]amino]-5-phosphonooxy-4-[(3R)-3-tridecanoyloxypentadecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxypentadecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxypentadecanoate?

The canonical SMILES for [(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-[[(3R)-3-pentadecanoyloxypentadecanoyl]amino]-5-phosphonooxy-4-[(3R)-3-tridecanoyloxypentadecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxypentadecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxypentadecanoate is CCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC)CC(=O)NC1[C@H](OCC2OC(C)C(NC(=O)C[C@H](O)CCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCC)[C@@H]2O)OC(CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-[[(3R)-3-pentadecanoyloxypentadecanoyl]amino]-5-phosphonooxy-4-[(3R)-3-tridecanoyloxypentadecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxypentadecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxypentadecanoate?

The InChIKey is ZBPGMALLBZEZHG-NREWVUMSSA-N. The full InChI is InChI=1S/C101H191N2O21P/c1-8-14-20-26-32-38-44-45-51-57-62-68-74-91(109)119-85(72-66-60-54-48-41-35-29-23-17-11-4)78-90(108)103-96-100(123-94(112)79-86(73-67-61-55-49-42-36-30-24-18-12-5)120-92(110)75-69-63-56-50-43-37-31-25-19-13-6)98(124-125(114,115)116)87(80-104)121-101(96)117-81-88-97(113)99(122-93(111)77-84(106)71-65-59-53-47-40-34-28-22-16-10-3)95(82(7)118-88)102-89(107)76-83(105)70-64-58-52-46-39-33-27-21-15-9-2/h82-88,95-101,104-106,113H,8-81H2,1-7H3,(H,102,107)(H,103,108)(H2,114,115,116)/t82?,83-,84-,85-,86-,87?,88?,95?,96?,97-,98-,99-,100-,101-/m1/s1.

What are the key properties of [(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-[[(3R)-3-pentadecanoyloxypentadecanoyl]amino]-5-phosphonooxy-4-[(3R)-3-tridecanoyloxypentadecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxypentadecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxypentadecanoate?

[(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-[[(3R)-3-pentadecanoyloxypentadecanoyl]amino]-5-phosphonooxy-4-[(3R)-3-tridecanoyloxypentadecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxypentadecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxypentadecanoate has a molecular weight of 1800.61 g/mol, XLogP of 23.89, 88 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-[[(3R)-3-pentadecanoyloxypentadecanoyl]amino]-5-phosphonooxy-4-[(3R)-3-tridecanoyloxypentadecanoyl]oxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxypentadecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxypentadecanoate is sourced from PubChem (CID 158709916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).