[(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

C62H75NO11 — CID 59422800

IUPAC[(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
SMILESCCCCCCCCCCCCCCC1OC(=O)O[C@H]1[C@H](CC[C@@]12OCC(O1)[C@H](OC(=O)c1ccccc1)[C@H](OCc1ccccc1)C2OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C62H75NO11/c1-2-3-4-5-6-7-8-9-10-11-12-28-39-53-55(73-61(66)71-53)52(63(42-47-29-18-13-19-30-47)60(65)69-45-50-35-24-16-25-36-50)40-41-62-58(68-44-49-33-22-15-23-34-49)57(67-43-48-31-20-14-21-32-48)56(54(74-62)46-70-62)72-59(64)51-37-26-17-27-38-51/h13-27,29-38,52-58H,2-12,28,39-46H2,1H3/t52-,53?,54?,55-,56-,57-,58?,62+/m0/s1
InChIKeyJVULZWVKDUSWKN-KIXRJEFFSA-N
MW1010.28 g/mol
LogP13.49
Rot. Bonds30

About [(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

[(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 (PubChem CID 59422800) has the molecular formula C62H75NO11 and a molecular weight of 1010.28 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59422800
Molecular FormulaC62H75NO11
Molecular Weight1010.28 g/mol
Exact Mass1009.53
IUPAC Name[(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
SMILESCCCCCCCCCCCCCCC1OC(=O)O[C@H]1[C@H](CC[C@@]12OCC(O1)[C@H](OC(=O)c1ccccc1)[C@H](OCc1ccccc1)C2OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C62H75NO11/c1-2-3-4-5-6-7-8-9-10-11-12-28-39-53-55(73-61(66)71-53)52(63(42-47-29-18-13-19-30-47)60(65)69-45-50-35-24-16-25-36-50)40-41-62-58(68-44-49-33-22-15-23-34-49)57(67-43-48-31-20-14-21-32-48)56(54(74-62)46-70-62)72-59(64)51-37-26-17-27-38-51/h13-27,29-38,52-58H,2-12,28,39-46H2,1H3/t52-,53?,54?,55-,56-,57-,58?,62+/m0/s1
InChIKeyJVULZWVKDUSWKN-KIXRJEFFSA-N
XLogP13.49
TPSA128.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.28
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 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
[(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
benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
CID 56840455
[(1R,2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]methanol
CID 102472874
[(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate
CID 122579205
benzyl 3-(3-tridecyloxiran-2-yl)propanoate
CID 101301212
[(1S,5R,8R,23R)-6,24-dimethyl-20-oxo-10-pentyl-4,5,23-tris(phenylmethoxy)-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl] benzoate
CID 135014488
benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate
CID 134301769
benzyl N-methyl-N-(2-propylheptyl)carbamate
CID 139325208
2-tridecyl-N-[[(3R,4R,6R)-3,4,5-tris(phenylmethoxy)-6-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-[(2-tridecylpentadecanoylamino)methyl]oxan-2-yl]oxyoxan-2-yl]methyl]pentadecanamide
CID 89078643
[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate
CID 10740808

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCCC1OC(=O)O[C@H]1[C@H](CC[C@@]12OCC(O1)[C@H](OC(=O)c1ccccc1)[C@H](OCc1ccccc1)C2OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is JVULZWVKDUSWKN-KIXRJEFFSA-N. The full InChI is InChI=1S/C62H75NO11/c1-2-3-4-5-6-7-8-9-10-11-12-28-39-53-55(73-61(66)71-53)52(63(42-47-29-18-13-19-30-47)60(65)69-45-50-35-24-16-25-36-50)40-41-62-58(68-44-49-33-22-15-23-34-49)57(67-43-48-31-20-14-21-32-48)56(54(74-62)46-70-62)72-59(64)51-37-26-17-27-38-51/h13-27,29-38,52-58H,2-12,28,39-46H2,1H3/t52-,53?,54?,55-,56-,57-,58?,62+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1010.28 g/mol, XLogP of 13.49, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59422800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).