[(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate

C24H31N3O10 — CID 11562674

IUPAC[(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate
SMILESCCCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H31N3O10/c1-5-6-12-19(31)26-20-22(35-16(4)30)21(34-15(3)29)18(13-33-14(2)28)36-23(20)27-37-24(32)25-17-10-8-7-9-11-17/h7-11,18,20-22H,5-6,12-13H2,1-4H3,(H,25,32)(H,26,31)/b27-23-/t18-,20-,21-,22-/m1/s1
InChIKeySPEVHRHAEZJBOE-NZDVVXMKSA-N
MW521.52 g/mol
LogP2.05
Rot. Bonds10

About [(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate (PubChem CID 11562674) has the molecular formula C24H31N3O10 and a molecular weight of 521.52 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate
PubChem CID11562674
Molecular FormulaC24H31N3O10
Molecular Weight521.52 g/mol
Exact Mass521.20
IUPAC Name[(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate
SMILESCCCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H31N3O10/c1-5-6-12-19(31)26-20-22(35-16(4)30)21(34-15(3)29)18(13-33-14(2)28)36-23(20)27-37-24(32)25-17-10-8-7-9-11-17/h7-11,18,20-22H,5-6,12-13H2,1-4H3,(H,25,32)(H,26,31)/b27-23-/t18-,20-,21-,22-/m1/s1
InChIKeySPEVHRHAEZJBOE-NZDVVXMKSA-N
XLogP2.05
TPSA167.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate
CID 131852794
[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate
CID 87761979
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(phenylcarbamothioylamino)oxolan-2-yl]methyl acetate
CID 101089615
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(8-anilino-8-oxooctanoyl)amino]oxyoxan-2-yl]methyl acetate
CID 16681539
(5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl)methyl acetate
CID 74602640
[(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate
CID 10872097
[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate
CID 95370536
[(E)-[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
CID 6921837
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenoxyphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 124922572
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]oxan-2-yl]methyl acetate
CID 22812634
benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate
CID 10629570
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate
CID 11351041

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate (CID 11562674) is [(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate is CCCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate?
The InChIKey is SPEVHRHAEZJBOE-NZDVVXMKSA-N. The full InChI is InChI=1S/C24H31N3O10/c1-5-6-12-19(31)26-20-22(35-16(4)30)21(34-15(3)29)18(13-33-14(2)28)36-23(20)27-37-24(32)25-17-10-8-7-9-11-17/h7-11,18,20-22H,5-6,12-13H2,1-4H3,(H,25,32)(H,26,31)/b27-23-/t18-,20-,21-,22-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate has a molecular weight of 521.52 g/mol, XLogP of 2.05, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11562674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).