[3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate

C38H66O17S — CID 74052505

About [3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate

[3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 74052505) has the molecular formula C38H66O17S and a molecular weight of 827.00 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 74052505
• Molecular Formula: C38H66O17S
• Molecular Weight: 827.00 g/mol
• Exact Mass: 826.40
• IUPAC Name: [3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: CC(C)C(CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(OC4OCC(O)C(O)C4O)CC3C(O)CC12O)OC1OC(COS(=O)(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C38H66O17S/c1-17(2)25(54-35-32(46)30(44)29(43)26(55-35)16-52-56(48,49)50)7-6-18(3)20-13-22(39)33-37(20,5)11-9-27-36(4)10-8-19(12-21(36)23(40)14-38(27,33)47)53-34-31(45)28(42)24(41)15-51-34/h17-35,39-47H,6-16H2,1-5H3,(H,48,49,50)
• InChIKey: GQJHOCBWMZOAEF-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 282.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.00
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate (CID 74052505) is [3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate is CC(C)C(CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(OC4OCC(O)C(O)C4O)CC3C(O)CC12O)OC1OC(COS(=O)(=O)O)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is GQJHOCBWMZOAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66O17S/c1-17(2)25(54-35-32(46)30(44)29(43)26(55-35)16-52-56(48,49)50)7-6-18(3)20-13-22(39)33-37(20,5)11-9-27-36(4)10-8-19(12-21(36)23(40)14-38(27,33)47)53-34-31(45)28(42)24(41)15-51-34/h17-35,39-47H,6-16H2,1-5H3,(H,48,49,50).

What are the key properties of [3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

[3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 827.00 g/mol, XLogP of -0.39, 12 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 74052505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).