benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate

C112H162Cl3N2O22P — CID 177409571

IUPACbenzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](OC[C@H]2O[C@H](C(=O)OC(c3ccccc3)c3ccccc3)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCc3ccccc3)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OCc3ccccc3)[C@@H]2O)O[C@H](COC)[C@H]1OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C112H162Cl3N2O22P/c1-6-10-14-18-22-26-27-31-35-39-61-77-98(119)131-94(76-56-38-34-30-25-21-17-13-9-4)80-100(121)135-107-102(117-111(124)130-85-112(113,114)115)110(133-96(83-126-5)105(107)139-140(125,137-90-70-57-44-58-71-90)138-91-72-59-45-60-73-91)129-84-95-103(122)106(134-99(120)79-93(128-82-87-64-48-41-49-65-87)75-55-37-33-29-24-20-16-12-8-3)101(108(132-95)109(123)136-104(88-66-50-42-51-67-88)89-68-52-43-53-69-89)116-97(118)78-92(127-81-86-62-46-40-47-63-86)74-54-36-32-28-23-19-15-11-7-2/h40-53,57-60,62-73,92-96,101-108,110,122H,6-39,54-56,61,74-85H2,1-5H3,(H,116,118)(H,117,124)/t92-,93-,94-,95-,96-,101-,102-,103-,105-,106-,107-,108+,110-/m1/s1
InChIKeySZNQKPISAQIXHL-NBXTUJDVSA-N
MW2025.85 g/mol
LogP26.98
Rot. Bonds75

About benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate

benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate (PubChem CID 177409571) has the molecular formula C112H162Cl3N2O22P and a molecular weight of 2025.85 g/mol. Its IUPAC name is benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate
PubChem CID177409571
Molecular FormulaC112H162Cl3N2O22P
Molecular Weight2025.85 g/mol
Exact Mass2023.04
IUPAC Namebenzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](OC[C@H]2O[C@H](C(=O)OC(c3ccccc3)c3ccccc3)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCc3ccccc3)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OCc3ccccc3)[C@@H]2O)O[C@H](COC)[C@H]1OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C112H162Cl3N2O22P/c1-6-10-14-18-22-26-27-31-35-39-61-77-98(119)131-94(76-56-38-34-30-25-21-17-13-9-4)80-100(121)135-107-102(117-111(124)130-85-112(113,114)115)110(133-96(83-126-5)105(107)139-140(125,137-90-70-57-44-58-71-90)138-91-72-59-45-60-73-91)129-84-95-103(122)106(134-99(120)79-93(128-82-87-64-48-41-49-65-87)75-55-37-33-29-24-20-16-12-8-3)101(108(132-95)109(123)136-104(88-66-50-42-51-67-88)89-68-52-43-53-69-89)116-97(118)78-92(127-81-86-62-46-40-47-63-86)74-54-36-32-28-23-19-15-11-7-2/h40-53,57-60,62-73,92-96,101-108,110,122H,6-39,54-56,61,74-85H2,1-5H3,(H,116,118)(H,117,124)/t92-,93-,94-,95-,96-,101-,102-,103-,105-,106-,107-,108+,110-/m1/s1
InChIKeySZNQKPISAQIXHL-NBXTUJDVSA-N
XLogP26.98
TPSA293.00 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds75
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002025.85
LogP ≤ 526.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate?
The IUPAC name of benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate (CID 177409571) is benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](OC[C@H]2O[C@H](C(=O)OC(c3ccccc3)c3ccccc3)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCc3ccccc3)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OCc3ccccc3)[C@@H]2O)O[C@H](COC)[C@H]1OP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate?
The InChIKey is SZNQKPISAQIXHL-NBXTUJDVSA-N. The full InChI is InChI=1S/C112H162Cl3N2O22P/c1-6-10-14-18-22-26-27-31-35-39-61-77-98(119)131-94(76-56-38-34-30-25-21-17-13-9-4)80-100(121)135-107-102(117-111(124)130-85-112(113,114)115)110(133-96(83-126-5)105(107)139-140(125,137-90-70-57-44-58-71-90)138-91-72-59-45-60-73-91)129-84-95-103(122)106(134-99(120)79-93(128-82-87-64-48-41-49-65-87)75-55-37-33-29-24-20-16-12-8-3)101(108(132-95)109(123)136-104(88-66-50-42-51-67-88)89-68-52-43-53-69-89)116-97(118)78-92(127-81-86-62-46-40-47-63-86)74-54-36-32-28-23-19-15-11-7-2/h40-53,57-60,62-73,92-96,101-108,110,122H,6-39,54-56,61,74-85H2,1-5H3,(H,116,118)(H,117,124)/t92-,93-,94-,95-,96-,101-,102-,103-,105-,106-,107-,108+,110-/m1/s1.
What are the key properties of benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate?
benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate has a molecular weight of 2025.85 g/mol, XLogP of 26.98, 75 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate is sourced from PubChem (CID 177409571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).