[(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate

C101H168NO17P — CID 91389685

About [(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate

[(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate (PubChem CID 91389685) has the molecular formula C101H168NO17P and a molecular weight of 1699.42 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate.

Molecular Properties

• Compound Name: [(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate
• PubChem CID: 91389685
• Molecular Formula: C101H168NO17P
• Molecular Weight: 1699.42 g/mol
• Exact Mass: 1698.20
• IUPAC Name: [(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate
• SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@H]1C(OC[C@H](CCOCc2ccccc2)C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)O[C@H](CO)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)C(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C101H168NO17P/c1-7-13-19-25-31-34-40-43-54-66-85(91(104)73-61-46-37-28-22-16-10-4)78-97(109)116-100-98(102-94(106)80-90(72-56-45-42-36-33-27-21-15-9-3)114-96(108)75-63-48-39-30-24-18-12-6)101(115-93(81-103)99(100)119-120(110,117-87-67-57-50-58-68-87)118-88-69-59-51-60-70-88)112-83-86(76-77-111-82-84-64-52-49-53-65-84)92(105)79-89(71-55-44-41-35-32-26-20-14-8-2)113-95(107)74-62-47-38-29-23-17-11-5/h49-53,57-60,64-65,67-70,85-86,89-90,93,98-101,103H,7-48,54-56,61-63,66,71-83H2,1-6H3,(H,102,106)/t85-,86+,89-,90-,93-,98-,99-,100-,101?/m1/s1
• InChIKey: UZROTXWLCQMAHF-AQGHYCLOSA-N
• XLogP: 26.92
• TPSA: 234.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 81
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.42
LogP ≤ 5	26.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 [(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate?

The IUPAC name of [(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate (CID 91389685) is [(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate.

What is the SMILES notation for [(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate?

The canonical SMILES for [(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate is CCCCCCCCCCC[C@H](CC(=O)N[C@H]1C(OC[C@H](CCOCc2ccccc2)C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)O[C@H](CO)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)C(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.

What is the InChIKey of [(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate?

The InChIKey is UZROTXWLCQMAHF-AQGHYCLOSA-N. The full InChI is InChI=1S/C101H168NO17P/c1-7-13-19-25-31-34-40-43-54-66-85(91(104)73-61-46-37-28-22-16-10-4)78-97(109)116-100-98(102-94(106)80-90(72-56-45-42-36-33-27-21-15-9-3)114-96(108)75-63-48-39-30-24-18-12-6)101(115-93(81-103)99(100)119-120(110,117-87-67-57-50-58-68-87)118-88-69-59-51-60-70-88)112-83-86(76-77-111-82-84-64-52-49-53-65-84)92(105)79-89(71-55-44-41-35-32-26-20-14-8-2)113-95(107)74-62-47-38-29-23-17-11-5/h49-53,57-60,64-65,67-70,85-86,89-90,93,98-101,103H,7-48,54-56,61-63,66,71-83H2,1-6H3,(H,102,106)/t85-,86+,89-,90-,93-,98-,99-,100-,101?/m1/s1.

What are the key properties of [(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate?

[(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate has a molecular weight of 1699.42 g/mol, XLogP of 26.92, 81 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S,6R)-2-[(2S,5R)-5-decanoyloxy-3-oxo-2-(2-phenylmethoxyethyl)hexadecoxy]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-decanoyltetradecanoate is sourced from PubChem (CID 91389685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).