[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate

C35H49ClO14 — CID 167048963

IUPAC[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#CC2CCCCC(C#C[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H]3O)CCC(Cl)CC2)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H49ClO14/c1-19(37)45-17-28-34(47-21(3)39)32(43)30(41)26(49-28)15-11-23-7-5-6-8-24(10-14-25(36)13-9-23)12-16-27-31(42)33(44)35(48-22(4)40)29(50-27)18-46-20(2)38/h23-35,41-44H,5-10,13-14,17-18H2,1-4H3/t23?,24?,25?,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m1/s1
InChIKeyMJQPLJXOTDQVRB-MSBZANHLSA-N
MW729.22 g/mol
LogP0.94
Rot. Bonds6

About [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 167048963) has the molecular formula C35H49ClO14 and a molecular weight of 729.22 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
PubChem CID167048963
Molecular FormulaC35H49ClO14
Molecular Weight729.22 g/mol
Exact Mass728.28
IUPAC Name[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#CC2CCCCC(C#C[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H]3O)CCC(Cl)CC2)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H49ClO14/c1-19(37)45-17-28-34(47-21(3)39)32(43)30(41)26(49-28)15-11-23-7-5-6-8-24(10-14-25(36)13-9-23)12-16-27-31(42)33(44)35(48-22(4)40)29(50-27)18-46-20(2)38/h23-35,41-44H,5-10,13-14,17-18H2,1-4H3/t23?,24?,25?,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m1/s1
InChIKeyMJQPLJXOTDQVRB-MSBZANHLSA-N
XLogP0.94
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.22
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocyclododecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 126704234
[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 134570353
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate
CID 121245910
(2R,3S,4R,5S,6R)-2-[2-[4-chloro-6-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]cyclodecyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 148507616
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate
CID 13095920
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
(3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate
CID 59701764

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate (CID 167048963) is [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C#CC2CCCCC(C#C[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H]3O)CCC(Cl)CC2)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate?
The InChIKey is MJQPLJXOTDQVRB-MSBZANHLSA-N. The full InChI is InChI=1S/C35H49ClO14/c1-19(37)45-17-28-34(47-21(3)39)32(43)30(41)26(49-28)15-11-23-7-5-6-8-24(10-14-25(36)13-9-23)12-16-27-31(42)33(44)35(48-22(4)40)29(50-27)18-46-20(2)38/h23-35,41-44H,5-10,13-14,17-18H2,1-4H3/t23?,24?,25?,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 729.22 g/mol, XLogP of 0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 167048963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).