[(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate

C50H49NO13 — CID 58965423

IUPAC[(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
SMILESCO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@H](C)[C@@H]3OC(=O)N(Cc4ccccc4)C23)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C50H49NO13/c1-32-38(30-57-29-34-20-10-4-11-21-34)59-48(40-41(32)64-50(55)51(40)28-33-18-8-3-9-19-33)63-42-39(31-58-45(52)35-22-12-5-13-23-35)60-49(56-2)44(62-47(54)37-26-16-7-17-27-37)43(42)61-46(53)36-24-14-6-15-25-36/h3-27,32,38-44,48-49H,28-31H2,1-2H3/t32-,38?,39?,40?,41-,42-,43-,44?,48-,49+/m0/s1
InChIKeyFJRJPQQNZMJRSB-OJKYJADKSA-N
MW871.94 g/mol
LogP7.02
Rot. Bonds16

About [(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate

[(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate (PubChem CID 58965423) has the molecular formula C50H49NO13 and a molecular weight of 871.94 g/mol. Its IUPAC name is [(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
PubChem CID58965423
Molecular FormulaC50H49NO13
Molecular Weight871.94 g/mol
Exact Mass871.32
IUPAC Name[(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
SMILESCO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@H](C)[C@@H]3OC(=O)N(Cc4ccccc4)C23)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C50H49NO13/c1-32-38(30-57-29-34-20-10-4-11-21-34)59-48(40-41(32)64-50(55)51(40)28-33-18-8-3-9-19-33)63-42-39(31-58-45(52)35-22-12-5-13-23-35)60-49(56-2)44(62-47(54)37-26-16-7-17-27-37)43(42)61-46(53)36-24-14-6-15-25-36/h3-27,32,38-44,48-49H,28-31H2,1-2H3/t32-,38?,39?,40?,41-,42-,43-,44?,48-,49+/m0/s1
InChIKeyFJRJPQQNZMJRSB-OJKYJADKSA-N
XLogP7.02
TPSA154.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.94
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 72672453
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101147265
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[4,5-dibenzoyloxy-6-methyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 21020160
[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257
[(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
[4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 118963626
[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 158059759
[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 102327471
[(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101179119

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate (CID 58965423) is [(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate is CO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@H](C)[C@@H]3OC(=O)N(Cc4ccccc4)C23)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate?
The InChIKey is FJRJPQQNZMJRSB-OJKYJADKSA-N. The full InChI is InChI=1S/C50H49NO13/c1-32-38(30-57-29-34-20-10-4-11-21-34)59-48(40-41(32)64-50(55)51(40)28-33-18-8-3-9-19-33)63-42-39(31-58-45(52)35-22-12-5-13-23-35)60-49(56-2)44(62-47(54)37-26-16-7-17-27-37)43(42)61-46(53)36-24-14-6-15-25-36/h3-27,32,38-44,48-49H,28-31H2,1-2H3/t32-,38?,39?,40?,41-,42-,43-,44?,48-,49+/m0/s1.
What are the key properties of [(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate?
[(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate has a molecular weight of 871.94 g/mol, XLogP of 7.02, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-3-[[(4S,7R,7aS)-3-benzyl-7-methyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 58965423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).