[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

C42H51N3O13 — CID 87488003

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(/C=C/CC(=O)NC(C)(CC=O)OCc3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C42H51N3O13/c1-25(2)36-33(22-31-18-16-30(17-19-31)14-11-15-35(51)43-42(7,20-21-46)53-23-32-12-9-8-10-13-32)40(45-44-36)58-41-39(56-29(6)50)38(55-28(5)49)37(54-27(4)48)34(57-41)24-52-26(3)47/h8-14,16-19,21,25,34,37-39,41H,15,20,22-24H2,1-7H3,(H,43,51)(H,44,45)/b14-11+/t34-,37+,38+,39-,41+,42?/m1/s1
InChIKeyRJBOGRBDYSGPLZ-AQPUPMMDSA-N
MW805.88 g/mol
LogP4.63
Rot. Bonds19

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 87488003) has the molecular formula C42H51N3O13 and a molecular weight of 805.88 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID87488003
Molecular FormulaC42H51N3O13
Molecular Weight805.88 g/mol
Exact Mass805.34
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(/C=C/CC(=O)NC(C)(CC=O)OCc3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C42H51N3O13/c1-25(2)36-33(22-31-18-16-30(17-19-31)14-11-15-35(51)43-42(7,20-21-46)53-23-32-12-9-8-10-13-32)40(45-44-36)58-41-39(56-29(6)50)38(55-28(5)49)37(54-27(4)48)34(57-41)24-52-26(3)47/h8-14,16-19,21,25,34,37-39,41H,15,20,22-24H2,1-7H3,(H,43,51)(H,44,45)/b14-11+/t34-,37+,38+,39-,41+,42?/m1/s1
InChIKeyRJBOGRBDYSGPLZ-AQPUPMMDSA-N
XLogP4.63
TPSA207.74 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.88
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enoic acid
CID 91546072
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-[4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]butoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 87490190
2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid
CID 68535916
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(4-phenylmethoxybutoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 68943207
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-benzyl-5-methyl-1H-pyrazol-3-yl)oxy]oxan-2-yl]methyl acetate
CID 67335801
benzyl 2-methyl-2-[4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoylamino]propanoate
CID 68537685
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(2-methylsulfonyloxyethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 87630067
[4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate
CID 90835315
benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate
CID 68538194
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 90721740
tert-butyl 2-[4-[3-methyl-4-[[5-propan-2-yl-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 123724662
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[2-[(2,5-dimethylphenyl)methoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 90919867

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (CID 87488003) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(/C=C/CC(=O)NC(C)(CC=O)OCc3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is RJBOGRBDYSGPLZ-AQPUPMMDSA-N. The full InChI is InChI=1S/C42H51N3O13/c1-25(2)36-33(22-31-18-16-30(17-19-31)14-11-15-35(51)43-42(7,20-21-46)53-23-32-12-9-8-10-13-32)40(45-44-36)58-41-39(56-29(6)50)38(55-28(5)49)37(54-27(4)48)34(57-41)24-52-26(3)47/h8-14,16-19,21,25,34,37-39,41H,15,20,22-24H2,1-7H3,(H,43,51)(H,44,45)/b14-11+/t34-,37+,38+,39-,41+,42?/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 805.88 g/mol, XLogP of 4.63, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]but-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 87488003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).