[(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate

C30H53BrO11S — CID 53375686

IUPAC[(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate
SMILESCC(C)(O)[C@H]1CC[C@](C)([C@H](CCC(O)(CO)[C@H]2CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)OS(=O)(=O)O)O1
InChIInChI=1S/C30H53BrO11S/c1-25(2,33)20-11-15-28(6,39-20)23(41-43(35,36)37)13-17-30(34,18-32)24-9-8-21-27(5,40-24)16-12-22(38-21)29(7)14-10-19(31)26(3,4)42-29/h19-24,32-34H,8-18H2,1-7H3,(H,35,36,37)/t19-,20-,21-,22-,23+,24-,27+,28-,29+,30?/m1/s1
InChIKeyQKFMEKNOKHBFQY-ILSRICCPSA-N
MW701.71 g/mol
LogP3.98
Rot. Bonds10

About [(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate

[(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate (PubChem CID 53375686) has the molecular formula C30H53BrO11S and a molecular weight of 701.71 g/mol. Its IUPAC name is [(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate.

Molecular Properties

Compound Name[(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate
PubChem CID53375686
Molecular FormulaC30H53BrO11S
Molecular Weight701.71 g/mol
Exact Mass700.25
IUPAC Name[(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate
SMILESCC(C)(O)[C@H]1CC[C@](C)([C@H](CCC(O)(CO)[C@H]2CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)OS(=O)(=O)O)O1
InChIInChI=1S/C30H53BrO11S/c1-25(2,33)20-11-15-28(6,39-20)23(41-43(35,36)37)13-17-30(34,18-32)24-9-8-21-27(5,40-24)16-12-22(38-21)29(7)14-10-19(31)26(3,4)42-29/h19-24,32-34H,8-18H2,1-7H3,(H,35,36,37)/t19-,20-,21-,22-,23+,24-,27+,28-,29+,30?/m1/s1
InChIKeyQKFMEKNOKHBFQY-ILSRICCPSA-N
XLogP3.98
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.71
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate?
The IUPAC name of [(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate (CID 53375686) is [(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate.
What is the SMILES notation for [(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate?
The canonical SMILES for [(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate is CC(C)(O)[C@H]1CC[C@](C)([C@H](CCC(O)(CO)[C@H]2CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)OS(=O)(=O)O)O1.
What is the InChIKey of [(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate?
The InChIKey is QKFMEKNOKHBFQY-ILSRICCPSA-N. The full InChI is InChI=1S/C30H53BrO11S/c1-25(2,33)20-11-15-28(6,39-20)23(41-43(35,36)37)13-17-30(34,18-32)24-9-8-21-27(5,40-24)16-12-22(38-21)29(7)14-10-19(31)26(3,4)42-29/h19-24,32-34H,8-18H2,1-7H3,(H,35,36,37)/t19-,20-,21-,22-,23+,24-,27+,28-,29+,30?/m1/s1.
What are the key properties of [(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate?
[(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate has a molecular weight of 701.71 g/mol, XLogP of 3.98, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4,5-dihydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] hydrogen sulfate is sourced from PubChem (CID 53375686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).