[6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-17-[5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

C36H59NO17S3 — CID 75964239

About [6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-17-[5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

[6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-17-[5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (PubChem CID 75964239) has the molecular formula C36H59NO17S3 and a molecular weight of 874.06 g/mol. Its IUPAC name is [6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-17-[5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-17-[5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• PubChem CID: 75964239
• Molecular Formula: C36H59NO17S3
• Molecular Weight: 874.06 g/mol
• Exact Mass: 873.29
• IUPAC Name: [6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-17-[5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• SMILES: CC(C=CC(C)C1CCC2C3CC(OC4OC(C)C(OS(=O)(=O)O)C(O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C)C(C)C(=O)NCCOS(=O)(=O)O
• InChI: InChI=1S/C36H59NO17S3/c1-19(21(3)33(40)37-15-16-50-55(41,42)43)7-8-20(2)25-9-10-26-24-18-29(52-34-31(39)30(38)32(22(4)51-34)54-57(47,48)49)28-17-23(53-56(44,45)46)11-13-36(28,6)27(24)12-14-35(25,26)5/h7-8,12,19-26,28-32,34,38-39H,9-11,13-18H2,1-6H3,(H,37,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)
• InChIKey: IBYRZMBYRVJCEF-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 278.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.06
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-17-[5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The IUPAC name of [6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-17-[5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate (CID 75964239) is [6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-17-[5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

What is the SMILES notation for [6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-17-[5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The canonical SMILES for [6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-17-[5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is CC(C=CC(C)C1CCC2C3CC(OC4OC(C)C(OS(=O)(=O)O)C(O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C)C(C)C(=O)NCCOS(=O)(=O)O.

What is the InChIKey of [6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-17-[5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

The InChIKey is IBYRZMBYRVJCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59NO17S3/c1-19(21(3)33(40)37-15-16-50-55(41,42)43)7-8-20(2)25-9-10-26-24-18-29(52-34-31(39)30(38)32(22(4)51-34)54-57(47,48)49)28-17-23(53-56(44,45)46)11-13-36(28,6)27(24)12-14-35(25,26)5/h7-8,12,19-26,28-32,34,38-39H,9-11,13-18H2,1-6H3,(H,37,40)(H,41,42,43)(H,44,45,46)(H,47,48,49).

What are the key properties of [6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-17-[5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate?

[6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-17-[5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate has a molecular weight of 874.06 g/mol, XLogP of 2.80, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl)oxy-17-[5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate is sourced from PubChem (CID 75964239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).