[1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate

C33H52O14S — CID 164785606

IUPAC[1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate
SMILESC[C@H]1[C@@H](OCC(CO[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)OS(=O)(=O)O)OC2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C33H52O14S/c1-17-7-9-24-19(3)26(39-28-32(24)22(17)11-13-30(5,41-28)44-46-32)37-15-21(43-48(34,35)36)16-38-27-20(4)25-10-8-18(2)23-12-14-31(6)42-29(40-27)33(23,25)47-45-31/h17-29H,7-16H2,1-6H3,(H,34,35,36)/t17-,18-,19-,20-,21?,22+,23+,24+,25+,26+,27+,28-,29?,30-,31?,32-,33-/m1/s1
InChIKeyDKHXRVKCGKIUES-VPZIOUIESA-N
MW704.83 g/mol
LogP4.62
Rot. Bonds8

About [1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate

[1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate (PubChem CID 164785606) has the molecular formula C33H52O14S and a molecular weight of 704.83 g/mol. Its IUPAC name is [1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate
PubChem CID164785606
Molecular FormulaC33H52O14S
Molecular Weight704.83 g/mol
Exact Mass704.31
IUPAC Name[1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate
SMILESC[C@H]1[C@@H](OCC(CO[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)OS(=O)(=O)O)OC2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C33H52O14S/c1-17-7-9-24-19(3)26(39-28-32(24)22(17)11-13-30(5,41-28)44-46-32)37-15-21(43-48(34,35)36)16-38-27-20(4)25-10-8-18(2)23-12-14-31(6)42-29(40-27)33(23,25)47-45-31/h17-29H,7-16H2,1-6H3,(H,34,35,36)/t17-,18-,19-,20-,21?,22+,23+,24+,25+,26+,27+,28-,29?,30-,31?,32-,33-/m1/s1
InChIKeyDKHXRVKCGKIUES-VPZIOUIESA-N
XLogP4.62
TPSA155.90 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate?
The IUPAC name of [1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate (CID 164785606) is [1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate.
What is the SMILES notation for [1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate?
The canonical SMILES for [1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate is C[C@H]1[C@@H](OCC(CO[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)OS(=O)(=O)O)OC2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of [1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate?
The InChIKey is DKHXRVKCGKIUES-VPZIOUIESA-N. The full InChI is InChI=1S/C33H52O14S/c1-17-7-9-24-19(3)26(39-28-32(24)22(17)11-13-30(5,41-28)44-46-32)37-15-21(43-48(34,35)36)16-38-27-20(4)25-10-8-18(2)23-12-14-31(6)42-29(40-27)33(23,25)47-45-31/h17-29H,7-16H2,1-6H3,(H,34,35,36)/t17-,18-,19-,20-,21?,22+,23+,24+,25+,26+,27+,28-,29?,30-,31?,32-,33-/m1/s1.
What are the key properties of [1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate?
[1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate has a molecular weight of 704.83 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-yl] hydrogen sulfate is sourced from PubChem (CID 164785606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).