[(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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] hydrogen sulfate

C30H53BrO14S2 — CID 53377322

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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] hydrogen sulfate
SMILESCC(C)(O)[C@H]1CC[C@](C)([C@H](CCC(O)(COS(=O)(=O)O)[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/C30H53BrO14S2/c1-25(2,32)20-11-15-28(6,42-20)23(44-47(37,38)39)13-17-30(33,18-40-46(34,35)36)24-9-8-21-27(5,43-24)16-12-22(41-21)29(7)14-10-19(31)26(3,4)45-29/h19-24,32-33H,8-18H2,1-7H3,(H,34,35,36)(H,37,38,39)/t19-,20-,21-,22-,23+,24-,27+,28-,29+,30?/m1/s1
InChIKeyNLGJXCBNRWVLMI-ILSRICCPSA-N
MW781.78 g/mol
LogP3.81
Rot. Bonds12

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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] 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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] hydrogen sulfate (PubChem CID 53377322) has the molecular formula C30H53BrO14S2 and a molecular weight of 781.78 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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] 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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] hydrogen sulfate
PubChem CID53377322
Molecular FormulaC30H53BrO14S2
Molecular Weight781.78 g/mol
Exact Mass780.21
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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] hydrogen sulfate
SMILESCC(C)(O)[C@H]1CC[C@](C)([C@H](CCC(O)(COS(=O)(=O)O)[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/C30H53BrO14S2/c1-25(2,32)20-11-15-28(6,42-20)23(44-47(37,38)39)13-17-30(33,18-40-46(34,35)36)24-9-8-21-27(5,43-24)16-12-22(41-21)29(7)14-10-19(31)26(3,4)45-29/h19-24,32-33H,8-18H2,1-7H3,(H,34,35,36)(H,37,38,39)/t19-,20-,21-,22-,23+,24-,27+,28-,29+,30?/m1/s1
InChIKeyNLGJXCBNRWVLMI-ILSRICCPSA-N
XLogP3.81
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.78
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] 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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] 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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] hydrogen sulfate (CID 53377322) 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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] 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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] 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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] hydrogen sulfate is CC(C)(O)[C@H]1CC[C@](C)([C@H](CCC(O)(COS(=O)(=O)O)[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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] hydrogen sulfate?
The InChIKey is NLGJXCBNRWVLMI-ILSRICCPSA-N. The full InChI is InChI=1S/C30H53BrO14S2/c1-25(2,32)20-11-15-28(6,42-20)23(44-47(37,38)39)13-17-30(33,18-40-46(34,35)36)24-9-8-21-27(5,43-24)16-12-22(41-21)29(7)14-10-19(31)26(3,4)45-29/h19-24,32-33H,8-18H2,1-7H3,(H,34,35,36)(H,37,38,39)/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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] 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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] hydrogen sulfate has a molecular weight of 781.78 g/mol, XLogP of 3.81, 12 rotatable bonds, 4 hydrogen bond donors, and 12 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-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5-sulfooxypentyl] hydrogen sulfate is sourced from PubChem (CID 53377322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).