[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate

C52H71NO31 — CID 175628450

IUPAC[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC3O[C@H](C)[C@](NC(C)=O)([C@H]4C=C(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C52H71NO31/c1-20-52(53-21(2)54,35-16-34(17-68-22(3)55)38(72-25(6)58)42(74-27(8)60)39(35)73-26(7)59)48(80-33(14)66)47(79-32(13)65)51(71-20)84-41-37(19-70-24(5)57)82-50(46(78-31(12)64)44(41)76-29(10)62)83-40-36(18-69-23(4)56)81-49(67-15)45(77-30(11)63)43(40)75-28(9)61/h16,20,35-51H,17-19H2,1-15H3,(H,53,54)/t20-,35+,36-,37-,38-,39+,40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51?,52+/m1/s1
InChIKeyKZAOAPFOMYCRDL-VJFJFTMBSA-N
MW1206.12 g/mol
LogP-0.90
Rot. Bonds22

About [(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 175628450) has the molecular formula C52H71NO31 and a molecular weight of 1206.12 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
PubChem CID175628450
Molecular FormulaC52H71NO31
Molecular Weight1206.12 g/mol
Exact Mass1205.40
IUPAC Name[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC3O[C@H](C)[C@](NC(C)=O)([C@H]4C=C(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C52H71NO31/c1-20-52(53-21(2)54,35-16-34(17-68-22(3)55)38(72-25(6)58)42(74-27(8)60)39(35)73-26(7)59)48(80-33(14)66)47(79-32(13)65)51(71-20)84-41-37(19-70-24(5)57)82-50(46(78-31(12)64)44(41)76-29(10)62)83-40-36(18-69-23(4)56)81-49(67-15)45(77-30(11)63)43(40)75-28(9)61/h16,20,35-51H,17-19H2,1-15H3,(H,53,54)/t20-,35+,36-,37-,38-,39+,40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51?,52+/m1/s1
InChIKeyKZAOAPFOMYCRDL-VJFJFTMBSA-N
XLogP-0.90
TPSA400.08 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001206.12
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate
CID 100998838
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10055035
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101153463
[(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate
CID 58680353
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]oxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10819475
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate (CID 175628450) is [(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate is CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC3O[C@H](C)[C@](NC(C)=O)([C@H]4C=C(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is KZAOAPFOMYCRDL-VJFJFTMBSA-N. The full InChI is InChI=1S/C52H71NO31/c1-20-52(53-21(2)54,35-16-34(17-68-22(3)55)38(72-25(6)58)42(74-27(8)60)39(35)73-26(7)59)48(80-33(14)66)47(79-32(13)65)51(71-20)84-41-37(19-70-24(5)57)82-50(46(78-31(12)64)44(41)76-29(10)62)83-40-36(18-69-23(4)56)81-49(67-15)45(77-30(11)63)43(40)75-28(9)61/h16,20,35-51H,17-19H2,1-15H3,(H,53,54)/t20-,35+,36-,37-,38-,39+,40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51?,52+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 1206.12 g/mol, XLogP of -0.90, 22 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 175628450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).