[(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate

C65H85NO11 — CID 58962229

IUPAC[(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
SMILESCCCCCCCCCCCCCCC1OC(C)(C)O[C@H]1[C@H](CC[C@]1(OC)OC(COC(=O)c2ccccc2)[C@H](O)C(OCc2ccccc2)[C@H]1OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C65H85NO11/c1-5-6-7-8-9-10-11-12-13-14-15-31-42-56-59(77-64(2,3)75-56)55(66(45-50-32-21-16-22-33-50)63(69)74-48-53-38-27-19-28-39-53)43-44-65(70-4)61(72-47-52-36-25-18-26-37-52)60(71-46-51-34-23-17-24-35-51)58(67)57(76-65)49-73-62(68)54-40-29-20-30-41-54/h16-30,32-41,55-61,67H,5-15,31,42-49H2,1-4H3/t55-,56?,57?,58-,59-,60?,61+,65-/m0/s1
InChIKeyUWQALVRGSIZRKN-ZLCSVHHASA-N
MW1056.39 g/mol
LogP13.72
Rot. Bonds32

About [(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate

[(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate (PubChem CID 58962229) has the molecular formula C65H85NO11 and a molecular weight of 1056.39 g/mol. Its IUPAC name is [(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
PubChem CID58962229
Molecular FormulaC65H85NO11
Molecular Weight1056.39 g/mol
Exact Mass1055.61
IUPAC Name[(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
SMILESCCCCCCCCCCCCCCC1OC(C)(C)O[C@H]1[C@H](CC[C@]1(OC)OC(COC(=O)c2ccccc2)[C@H](O)C(OCc2ccccc2)[C@H]1OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C65H85NO11/c1-5-6-7-8-9-10-11-12-13-14-15-31-42-56-59(77-64(2,3)75-56)55(66(45-50-32-21-16-22-33-50)63(69)74-48-53-38-27-19-28-39-53)43-44-65(70-4)61(72-47-52-36-25-18-26-37-52)60(71-46-51-34-23-17-24-35-51)58(67)57(76-65)49-73-62(68)54-40-29-20-30-41-54/h16-30,32-41,55-61,67H,5-15,31,42-49H2,1-4H3/t55-,56?,57?,58-,59-,60?,61+,65-/m0/s1
InChIKeyUWQALVRGSIZRKN-ZLCSVHHASA-N
XLogP13.72
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.39
LogP ≤ 513.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(3R,5S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 173495849
[(3R,4S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 173478717
benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
CID 56840455
[(2S,3S,5R)-5-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate
CID 59422800
(2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol
CID 54589693
[(3aR,5R,6R,7S,7aR)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10927804
benzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate
CID 71613403
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475
methyl (2R)-2-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 53232195
[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 46783493
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate
CID 71546208

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate (CID 58962229) is [(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate is CCCCCCCCCCCCCCC1OC(C)(C)O[C@H]1[C@H](CC[C@]1(OC)OC(COC(=O)c2ccccc2)[C@H](O)C(OCc2ccccc2)[C@H]1OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
The InChIKey is UWQALVRGSIZRKN-ZLCSVHHASA-N. The full InChI is InChI=1S/C65H85NO11/c1-5-6-7-8-9-10-11-12-13-14-15-31-42-56-59(77-64(2,3)75-56)55(66(45-50-32-21-16-22-33-50)63(69)74-48-53-38-27-19-28-39-53)43-44-65(70-4)61(72-47-52-36-25-18-26-37-52)60(71-46-51-34-23-17-24-35-51)58(67)57(76-65)49-73-62(68)54-40-29-20-30-41-54/h16-30,32-41,55-61,67H,5-15,31,42-49H2,1-4H3/t55-,56?,57?,58-,59-,60?,61+,65-/m0/s1.
What are the key properties of [(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
[(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate has a molecular weight of 1056.39 g/mol, XLogP of 13.72, 32 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 58962229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).