(4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one

C44H53NO8 — CID 11556719

IUPAC(4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one
SMILESCO[C@@H]([C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](OCc1ccccc1)[C@H](C)[C@@H](OCc1ccccc1)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C44H53NO8/c1-31(26-50-27-35-19-11-6-12-20-35)40(51-28-36-21-13-7-14-22-36)33(3)41(52-29-37-23-15-8-16-24-37)42(49-4)39(46)32(2)43(47)45-38(30-53-44(45)48)25-34-17-9-5-10-18-34/h5-24,31-33,38-42,46H,25-30H2,1-4H3/t31-,32-,33+,38-,39-,40-,41-,42-/m0/s1
InChIKeyJKOKNPSBPIYQKN-UREHCDPLSA-N
MW723.91 g/mol
LogP7.25
Rot. Bonds20

About (4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one (PubChem CID 11556719) has the molecular formula C44H53NO8 and a molecular weight of 723.91 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one
PubChem CID11556719
Molecular FormulaC44H53NO8
Molecular Weight723.91 g/mol
Exact Mass723.38
IUPAC Name(4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one
SMILESCO[C@@H]([C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](OCc1ccccc1)[C@H](C)[C@@H](OCc1ccccc1)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C44H53NO8/c1-31(26-50-27-35-19-11-6-12-20-35)40(51-28-36-21-13-7-14-22-36)33(3)41(52-29-37-23-15-8-16-24-37)42(49-4)39(46)32(2)43(47)45-38(30-53-44(45)48)25-34-17-9-5-10-18-34/h5-24,31-33,38-42,46H,25-30H2,1-4H3/t31-,32-,33+,38-,39-,40-,41-,42-/m0/s1
InChIKeyJKOKNPSBPIYQKN-UREHCDPLSA-N
XLogP7.25
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.91
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

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(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
N1,N6-Di[(1S)-2-phenyl-1-(methoxycarbonyl)propyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470104
methyl 2-[[(2R,3R,4R,5R)-3,4-dihydroxy-6-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-methylamino]-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]-methylamino]-3-phenylpropanoate
CID 44367227
5-hydroxy-N,N-dimethyl-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 313292
(4S)-4-benzyl-3-[(2S)-2-[(4S,5S,6R)-6-[[(2R,4R,6S)-4-methoxy-6-methyloxan-2-yl]methyl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one
CID 10626519
(4R)-4-benzyl-3-[(2R,3S)-2-bromo-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one
CID 10952982
(4R)-4-benzyl-3-[(3S)-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one
CID 10963828
(4R)-3-[(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 11061826
(2S,3R)-N,N-diethyl-3-[(4S,5R)-5-[(1R)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxirane-2-carboxamide
CID 11353302
(4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 14038729
(4S)-3-[(2S)-2-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-phenylmethoxypentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 14704818

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one (CID 11556719) is (4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one is CO[C@@H]([C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](OCc1ccccc1)[C@H](C)[C@@H](OCc1ccccc1)[C@@H](C)COCc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one?
The InChIKey is JKOKNPSBPIYQKN-UREHCDPLSA-N. The full InChI is InChI=1S/C44H53NO8/c1-31(26-50-27-35-19-11-6-12-20-35)40(51-28-36-21-13-7-14-22-36)33(3)41(52-29-37-23-15-8-16-24-37)42(49-4)39(46)32(2)43(47)45-38(30-53-44(45)48)25-34-17-9-5-10-18-34/h5-24,31-33,38-42,46H,25-30H2,1-4H3/t31-,32-,33+,38-,39-,40-,41-,42-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one has a molecular weight of 723.91 g/mol, XLogP of 7.25, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11556719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).