[(1S,2R,4S,5'R,6R,7S,8R,9R,12S,13R,14R,15S,16S,17S,18R)-14,16,17,18-tetrahydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] hydrogen sulfate

C27H44O10S — CID 162941697

About [(1S,2R,4S,5'R,6R,7S,8R,9R,12S,13R,14R,15S,16S,17S,18R)-14,16,17,18-tetrahydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] hydrogen sulfate

[(1S,2R,4S,5'R,6R,7S,8R,9R,12S,13R,14R,15S,16S,17S,18R)-14,16,17,18-tetrahydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] hydrogen sulfate (PubChem CID 162941697) has the molecular formula C27H44O10S and a molecular weight of 560.71 g/mol. Its IUPAC name is [(1S,2R,4S,5'R,6R,7S,8R,9R,12S,13R,14R,15S,16S,17S,18R)-14,16,17,18-tetrahydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(1S,2R,4S,5'R,6R,7S,8R,9R,12S,13R,14R,15S,16S,17S,18R)-14,16,17,18-tetrahydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] hydrogen sulfate
• PubChem CID: 162941697
• Molecular Formula: C27H44O10S
• Molecular Weight: 560.71 g/mol
• Exact Mass: 560.27
• IUPAC Name: [(1S,2R,4S,5'R,6R,7S,8R,9R,12S,13R,14R,15S,16S,17S,18R)-14,16,17,18-tetrahydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] hydrogen sulfate
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@]5(O)[C@@H](O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C27H44O10S/c1-13-5-10-27(35-12-13)14(2)19-18(36-27)11-17-15-6-9-26(31)22(29)20(28)21(37-38(32,33)34)23(30)25(26,4)16(15)7-8-24(17,19)3/h13-23,28-31H,5-12H2,1-4H3,(H,32,33,34)/t13-,14+,15-,16+,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1
• InChIKey: PFTYNFQODNSDDW-IEAMPJAUSA-N
• XLogP: 1.65
• TPSA: 162.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5'R,6R,7S,8R,9R,12S,13R,14R,15S,16S,17S,18R)-14,16,17,18-tetrahydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] hydrogen sulfate?

The IUPAC name of [(1S,2R,4S,5'R,6R,7S,8R,9R,12S,13R,14R,15S,16S,17S,18R)-14,16,17,18-tetrahydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] hydrogen sulfate (CID 162941697) is [(1S,2R,4S,5'R,6R,7S,8R,9R,12S,13R,14R,15S,16S,17S,18R)-14,16,17,18-tetrahydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] hydrogen sulfate.

What is the SMILES notation for [(1S,2R,4S,5'R,6R,7S,8R,9R,12S,13R,14R,15S,16S,17S,18R)-14,16,17,18-tetrahydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] hydrogen sulfate?

The canonical SMILES for [(1S,2R,4S,5'R,6R,7S,8R,9R,12S,13R,14R,15S,16S,17S,18R)-14,16,17,18-tetrahydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] hydrogen sulfate is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@]5(O)[C@@H](O)[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of [(1S,2R,4S,5'R,6R,7S,8R,9R,12S,13R,14R,15S,16S,17S,18R)-14,16,17,18-tetrahydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] hydrogen sulfate?

The InChIKey is PFTYNFQODNSDDW-IEAMPJAUSA-N. The full InChI is InChI=1S/C27H44O10S/c1-13-5-10-27(35-12-13)14(2)19-18(36-27)11-17-15-6-9-26(31)22(29)20(28)21(37-38(32,33)34)23(30)25(26,4)16(15)7-8-24(17,19)3/h13-23,28-31H,5-12H2,1-4H3,(H,32,33,34)/t13-,14+,15-,16+,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1.

What are the key properties of [(1S,2R,4S,5'R,6R,7S,8R,9R,12S,13R,14R,15S,16S,17S,18R)-14,16,17,18-tetrahydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] hydrogen sulfate?

[(1S,2R,4S,5'R,6R,7S,8R,9R,12S,13R,14R,15S,16S,17S,18R)-14,16,17,18-tetrahydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] hydrogen sulfate has a molecular weight of 560.71 g/mol, XLogP of 1.65, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4S,5'R,6R,7S,8R,9R,12S,13R,14R,15S,16S,17S,18R)-14,16,17,18-tetrahydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] hydrogen sulfate is sourced from PubChem (CID 162941697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).