[(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate

C63H90N4O27 — CID 11355364

IUPAC[(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)N=[N+]=[N-]
InChIInChI=1S/C63H90N4O27/c1-12-13-14-15-16-17-18-19-20-21-22-23-27-30-47(89-60(78)45-28-25-24-26-29-45)46(66-67-64)31-82-62-58(87-43(10)76)56(86-42(9)75)54(50(91-62)34-81-38(5)71)93-63-59(88-44(11)77)57(53(84-40(7)73)49(92-63)33-80-37(4)70)94-61-51(65-35(2)68)55(85-41(8)74)52(83-39(6)72)48(90-61)32-79-36(3)69/h24-30,46-59,61-63H,12-23,31-34H2,1-11H3,(H,65,68)/b30-27+/t46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58+,59-,61-,62+,63-/m0/s1
InChIKeyNWOCRBSVIWWADM-DYNIIDENSA-N
MW1335.41 g/mol
LogP5.89
Rot. Bonds37

About [(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate

[(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate (PubChem CID 11355364) has the molecular formula C63H90N4O27 and a molecular weight of 1335.41 g/mol. Its IUPAC name is [(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate
PubChem CID11355364
Molecular FormulaC63H90N4O27
Molecular Weight1335.41 g/mol
Exact Mass1334.58
IUPAC Name[(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)N=[N+]=[N-]
InChIInChI=1S/C63H90N4O27/c1-12-13-14-15-16-17-18-19-20-21-22-23-27-30-47(89-60(78)45-28-25-24-26-29-45)46(66-67-64)31-82-62-58(87-43(10)76)56(86-42(9)75)54(50(91-62)34-81-38(5)71)93-63-59(88-44(11)77)57(53(84-40(7)73)49(92-63)33-80-37(4)70)94-61-51(65-35(2)68)55(85-41(8)74)52(83-39(6)72)48(90-61)32-79-36(3)69/h24-30,46-59,61-63H,12-23,31-34H2,1-11H3,(H,65,68)/b30-27+/t46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58+,59-,61-,62+,63-/m0/s1
InChIKeyNWOCRBSVIWWADM-DYNIIDENSA-N
XLogP5.89
TPSA396.24 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds37
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.41
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(3R,6R)-3-[(2S,5S)-4-[(2R,5R)-3-acetamido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-(benzoyloxymethyl)-3-[(2S,5R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate
CID 162404224
[(2S,3R)-2-azido-1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 56612809
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate
CID 56647055
[(2R,3S,4S,5R,6R)-6-[(2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-5-benzoyloxy-3,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]oxan-2-yl]methyl benzoate
CID 154164393
[(E,2S,3R)-2-azido-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 10818216
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 102303687
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate
CID 71618606
[(E,2S,3R)-2-azido-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]oxan-2-yl]oxyoctadec-4-en-3-yl] benzoate
CID 86751610
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 11094437
[4-[3-acetamido-5-[4-[3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[5-acetamido-6-[3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl acetate
CID 177416555
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate?
The IUPAC name of [(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate (CID 11355364) is [(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate.
What is the SMILES notation for [(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate?
The canonical SMILES for [(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate is CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)N=[N+]=[N-].
What is the InChIKey of [(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate?
The InChIKey is NWOCRBSVIWWADM-DYNIIDENSA-N. The full InChI is InChI=1S/C63H90N4O27/c1-12-13-14-15-16-17-18-19-20-21-22-23-27-30-47(89-60(78)45-28-25-24-26-29-45)46(66-67-64)31-82-62-58(87-43(10)76)56(86-42(9)75)54(50(91-62)34-81-38(5)71)93-63-59(88-44(11)77)57(53(84-40(7)73)49(92-63)33-80-37(4)70)94-61-51(65-35(2)68)55(85-41(8)74)52(83-39(6)72)48(90-61)32-79-36(3)69/h24-30,46-59,61-63H,12-23,31-34H2,1-11H3,(H,65,68)/b30-27+/t46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58+,59-,61-,62+,63-/m0/s1.
What are the key properties of [(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate?
[(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate has a molecular weight of 1335.41 g/mol, XLogP of 5.89, 37 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-1-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-azidooctadec-4-en-3-yl] benzoate is sourced from PubChem (CID 11355364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).