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

C63H79NO10 — CID 59422790

IUPAC[(3S,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
SMILESCCCCCCCCCCCCCCC1OC(=O)O[C@H]1[C@H](CC[C@@H]1OC(COC(=O)c2ccccc2)C(C)[C@H](OCc2ccccc2)C1OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C63H79NO10/c1-3-4-5-6-7-8-9-10-11-12-13-29-40-55-59(74-63(67)73-55)54(64(43-49-30-19-14-20-31-49)62(66)71-46-52-36-25-17-26-37-52)41-42-56-60(69-45-51-34-23-16-24-35-51)58(68-44-50-32-21-15-22-33-50)48(2)57(72-56)47-70-61(65)53-38-27-18-28-39-53/h14-28,30-39,48,54-60H,3-13,29,40-47H2,1-2H3/t48?,54-,55?,56-,57?,58-,59-,60?/m0/s1
InChIKeyLPCJOCPFOWELCT-OZYYXVEGSA-N
MW1010.32 g/mol
LogP14.40
Rot. Bonds31

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

[(3S,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate (PubChem CID 59422790) has the molecular formula C63H79NO10 and a molecular weight of 1010.32 g/mol. Its IUPAC name is [(3S,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
PubChem CID59422790
Molecular FormulaC63H79NO10
Molecular Weight1010.32 g/mol
Exact Mass1009.57
IUPAC Name[(3S,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
SMILESCCCCCCCCCCCCCCC1OC(=O)O[C@H]1[C@H](CC[C@@H]1OC(COC(=O)c2ccccc2)C(C)[C@H](OCc2ccccc2)C1OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C63H79NO10/c1-3-4-5-6-7-8-9-10-11-12-13-29-40-55-59(74-63(67)73-55)54(64(43-49-30-19-14-20-31-49)62(66)71-46-52-36-25-17-26-37-52)41-42-56-60(69-45-51-34-23-16-24-35-51)58(68-44-50-32-21-15-22-33-50)48(2)57(72-56)47-70-61(65)53-38-27-18-28-39-53/h14-28,30-39,48,54-60H,3-13,29,40-47H2,1-2H3/t48?,54-,55?,56-,57?,58-,59-,60?/m0/s1
InChIKeyLPCJOCPFOWELCT-OZYYXVEGSA-N
XLogP14.40
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.32
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate (CID 59422790) is [(3S,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate is CCCCCCCCCCCCCCC1OC(=O)O[C@H]1[C@H](CC[C@@H]1OC(COC(=O)c2ccccc2)C(C)[C@H](OCc2ccccc2)C1OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(3S,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
The InChIKey is LPCJOCPFOWELCT-OZYYXVEGSA-N. The full InChI is InChI=1S/C63H79NO10/c1-3-4-5-6-7-8-9-10-11-12-13-29-40-55-59(74-63(67)73-55)54(64(43-49-30-19-14-20-31-49)62(66)71-46-52-36-25-17-26-37-52)41-42-56-60(69-45-51-34-23-16-24-35-51)58(68-44-50-32-21-15-22-33-50)48(2)57(72-56)47-70-61(65)53-38-27-18-28-39-53/h14-28,30-39,48,54-60H,3-13,29,40-47H2,1-2H3/t48?,54-,55?,56-,57?,58-,59-,60?/m0/s1.
What are the key properties of [(3S,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
[(3S,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate has a molecular weight of 1010.32 g/mol, XLogP of 14.40, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 59422790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).