[(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate

C57H75NO10 — CID 101202502

IUPAC[(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
SMILESCCCCCCCCCCCCCC/C=C\[C@H](CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C57H75NO10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-30-39-48(58-56(61)68-57(2,3)4)42-65-55-52(63-41-45-33-24-19-25-34-45)51(62-40-44-31-22-18-23-32-44)50(67-54(60)47-37-28-21-29-38-47)49(66-55)43-64-53(59)46-35-26-20-27-36-46/h18-39,48-52,55H,5-17,40-43H2,1-4H3,(H,58,61)/b39-30-/t48-,49-,50+,51+,52-,55+/m1/s1
InChIKeyFLVNCXXQCLRUQP-ZSYMPOFPSA-N
MW934.22 g/mol
LogP12.52
Rot. Bonds29

About [(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate (PubChem CID 101202502) has the molecular formula C57H75NO10 and a molecular weight of 934.22 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
PubChem CID101202502
Molecular FormulaC57H75NO10
Molecular Weight934.22 g/mol
Exact Mass933.54
IUPAC Name[(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
SMILESCCCCCCCCCCCCCC/C=C\[C@H](CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C57H75NO10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-30-39-48(58-56(61)68-57(2,3)4)42-65-55-52(63-41-45-33-24-19-25-34-45)51(62-40-44-31-22-18-23-32-44)50(67-54(60)47-37-28-21-29-38-47)49(66-55)43-64-53(59)46-35-26-20-27-36-46/h18-39,48-52,55H,5-17,40-43H2,1-4H3,(H,58,61)/b39-30-/t48-,49-,50+,51+,52-,55+/m1/s1
InChIKeyFLVNCXXQCLRUQP-ZSYMPOFPSA-N
XLogP12.52
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.22
LogP ≤ 512.52
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R,6R)-6-[(2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-5-benzoyloxy-3,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]oxan-2-yl]methyl benzoate
CID 154164393
tert-butyl N-[(E,2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate
CID 66930649
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate
CID 177449922
[(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(E,2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] benzoate
CID 22876206
benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate
CID 102327330
[(2R,3R,4R,5S,6R)-3-benzoyloxy-2-[(E,2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-6-(2,2-dimethylpropanoyloxymethyl)-5-sulfooxyoxan-4-yl] benzoate
CID 10772644
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 46896106
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775
[(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101202497
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4E,8E,10E)-3-benzoyloxy-2-[[(2R)-2-benzoyloxyhexadecanoyl]amino]-9-methyloctadeca-4,8,10-trienoxy]oxan-2-yl]methyl benzoate
CID 45257620

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate (CID 101202502) is [(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate is CCCCCCCCCCCCCC/C=C\[C@H](CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
The InChIKey is FLVNCXXQCLRUQP-ZSYMPOFPSA-N. The full InChI is InChI=1S/C57H75NO10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-30-39-48(58-56(61)68-57(2,3)4)42-65-55-52(63-41-45-33-24-19-25-34-45)51(62-40-44-31-22-18-23-32-44)50(67-54(60)47-37-28-21-29-38-47)49(66-55)43-64-53(59)46-35-26-20-27-36-46/h18-39,48-52,55H,5-17,40-43H2,1-4H3,(H,58,61)/b39-30-/t48-,49-,50+,51+,52-,55+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate has a molecular weight of 934.22 g/mol, XLogP of 12.52, 29 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3-benzoyloxy-6-[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 101202502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).