[(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate

C30H39N5O13 — CID 174244807

IUPAC[(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc(C=O)c3cc(C(=O)NCOCCOCCOCCN=[N+]=[N-])n(C)c23)C[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C30H39N5O13/c1-18(37)44-16-26-29(46-20(3)39)25(45-19(2)38)14-27(48-26)47-24-6-5-21(15-36)22-13-23(35(4)28(22)24)30(40)32-17-43-12-11-42-10-9-41-8-7-33-34-31/h5-6,13,15,25-27,29H,7-12,14,16-17H2,1-4H3,(H,32,40)/t25-,26?,27-,29?/m1/s1
InChIKeyIFKGGRZUNMFTKK-VKICNKBPSA-N
MW677.66 g/mol
LogP1.96
Rot. Bonds19

About [(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate

[(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 174244807) has the molecular formula C30H39N5O13 and a molecular weight of 677.66 g/mol. Its IUPAC name is [(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate
PubChem CID174244807
Molecular FormulaC30H39N5O13
Molecular Weight677.66 g/mol
Exact Mass677.25
IUPAC Name[(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc(C=O)c3cc(C(=O)NCOCCOCCOCCN=[N+]=[N-])n(C)c23)C[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C30H39N5O13/c1-18(37)44-16-26-29(46-20(3)39)25(45-19(2)38)14-27(48-26)47-24-6-5-21(15-36)22-13-23(35(4)28(22)24)30(40)32-17-43-12-11-42-10-9-41-8-7-33-34-31/h5-6,13,15,25-27,29H,7-12,14,16-17H2,1-4H3,(H,32,40)/t25-,26?,27-,29?/m1/s1
InChIKeyIFKGGRZUNMFTKK-VKICNKBPSA-N
XLogP1.96
TPSA224.91 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.66
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate
CID 174245694
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate
CID 166891825
[(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 155409759
[3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate
CID 145416141
[3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate
CID 141081236
[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 164565559
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate
CID 121376243
[(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 165001445
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
methyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate
CID 174245695
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate
CID 174244917

Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate (CID 174244807) is [(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Oc2ccc(C=O)c3cc(C(=O)NCOCCOCCOCCN=[N+]=[N-])n(C)c23)C[C@@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is IFKGGRZUNMFTKK-VKICNKBPSA-N. The full InChI is InChI=1S/C30H39N5O13/c1-18(37)44-16-26-29(46-20(3)39)25(45-19(2)38)14-27(48-26)47-24-6-5-21(15-36)22-13-23(35(4)28(22)24)30(40)32-17-43-12-11-42-10-9-41-8-7-33-34-31/h5-6,13,15,25-27,29H,7-12,14,16-17H2,1-4H3,(H,32,40)/t25-,26?,27-,29?/m1/s1.
What are the key properties of [(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate?
[(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 677.66 g/mol, XLogP of 1.96, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 174244807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).