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

C40H68O17S — CID 23427750

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

[(3S,6R,8S,10R,13R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-6,8,16-trihydroxy-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-(3,4,5-trihydroxyoxan-2-yl)oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate (PubChem CID 23427750) has the molecular formula C40H68O17S and a molecular weight of 853.03 g/mol. Its IUPAC name is [(3S,6R,8S,10R,13R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-6,8,16-trihydroxy-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-(3,4,5-trihydroxyoxan-2-yl)oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S,6R,8S,10R,13R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-6,8,16-trihydroxy-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-(3,4,5-trihydroxyoxan-2-yl)oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate
• PubChem CID: 23427750
• Molecular Formula: C40H68O17S
• Molecular Weight: 853.03 g/mol
• Exact Mass: 852.42
• IUPAC Name: [(3S,6R,8S,10R,13R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-6,8,16-trihydroxy-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-(3,4,5-trihydroxyoxan-2-yl)oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate
• SMILES: COC1C(O[C@@H]2C=C3[C@H](O)C[C@]4(O)C(CC[C@@]5(C)C4C(OS(=O)(=O)O)[C@H](O)[C@@H]5[C@H](C)CC[C@H](CCOC4OCC(O)C(O)C4O)C(C)C)[C@@]3(C)CC2)OCC(O)C1O
• InChI: InChI=1S/C40H68O17S/c1-19(2)21(11-14-53-36-32(47)29(44)25(42)17-54-36)8-7-20(3)28-31(46)33(57-58(49,50)51)35-39(28,5)13-10-27-38(4)12-9-22(15-23(38)24(41)16-40(27,35)48)56-37-34(52-6)30(45)26(43)18-55-37/h15,19-22,24-37,41-48H,7-14,16-18H2,1-6H3,(H,49,50,51)/t20-,21-,22+,24-,25?,26?,27?,28+,29?,30?,31-,32?,33?,34?,35?,36?,37?,38+,39-,40+/m1/s1
• InChIKey: IGOQCDJGAJPPSS-TYOKXROSSA-N
• XLogP: 0.43
• TPSA: 271.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.03
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,6R,8S,10R,13R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-6,8,16-trihydroxy-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-(3,4,5-trihydroxyoxan-2-yl)oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate (CID 23427750) is [(3S,6R,8S,10R,13R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-6,8,16-trihydroxy-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-(3,4,5-trihydroxyoxan-2-yl)oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate.

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

The canonical SMILES for [(3S,6R,8S,10R,13R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-6,8,16-trihydroxy-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-(3,4,5-trihydroxyoxan-2-yl)oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate is COC1C(O[C@@H]2C=C3[C@H](O)C[C@]4(O)C(CC[C@@]5(C)C4C(OS(=O)(=O)O)[C@H](O)[C@@H]5[C@H](C)CC[C@H](CCOC4OCC(O)C(O)C4O)C(C)C)[C@@]3(C)CC2)OCC(O)C1O.

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

The InChIKey is IGOQCDJGAJPPSS-TYOKXROSSA-N. The full InChI is InChI=1S/C40H68O17S/c1-19(2)21(11-14-53-36-32(47)29(44)25(42)17-54-36)8-7-20(3)28-31(46)33(57-58(49,50)51)35-39(28,5)13-10-27-38(4)12-9-22(15-23(38)24(41)16-40(27,35)48)56-37-34(52-6)30(45)26(43)18-55-37/h15,19-22,24-37,41-48H,7-14,16-18H2,1-6H3,(H,49,50,51)/t20-,21-,22+,24-,25?,26?,27?,28+,29?,30?,31-,32?,33?,34?,35?,36?,37?,38+,39-,40+/m1/s1.

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

[(3S,6R,8S,10R,13R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-6,8,16-trihydroxy-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-(3,4,5-trihydroxyoxan-2-yl)oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate has a molecular weight of 853.03 g/mol, XLogP of 0.43, 14 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R,8S,10R,13R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-6,8,16-trihydroxy-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-(3,4,5-trihydroxyoxan-2-yl)oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate is sourced from PubChem (CID 23427750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).