disodium;[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptyl] sulfate

C28H46Na2O10S2 — CID 10818040

About disodium;[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptyl] sulfate

disodium;[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptyl] sulfate (PubChem CID 10818040) has the molecular formula C28H46Na2O10S2 and a molecular weight of 652.78 g/mol. Its IUPAC name is disodium;[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptyl] sulfate.

Molecular Properties

• Compound Name: disodium;[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptyl] sulfate
• PubChem CID: 10818040
• Molecular Formula: C28H46Na2O10S2
• Molecular Weight: 652.78 g/mol
• Exact Mass: 652.23
• IUPAC Name: disodium;[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptyl] sulfate
• SMILES: C=C(CC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OS(=O)(=O)[O-])[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CO.[Na+].[Na+]
• InChI: InChI=1S/C28H48O10S2.2Na/c1-17(18(2)15-29)5-6-19(16-37-39(31,32)33)22-9-10-23-21-8-7-20-13-26(38-40(34,35)36)25(30)14-28(20,4)24(21)11-12-27(22,23)3;;/h18-26,29-30H,1,5-16H2,2-4H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/t18-,19-,20?,21-,22+,23-,24-,25-,26-,27+,28-;;/m0../s1
• InChIKey: XBNOHIBUXXDRLZ-JCVJFGNJSA-L
• XLogP: -2.47
• TPSA: 173.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.78
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptyl] sulfate?

The IUPAC name of disodium;[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptyl] sulfate (CID 10818040) is disodium;[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptyl] sulfate.

What is the SMILES notation for disodium;[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptyl] sulfate?

The canonical SMILES for disodium;[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptyl] sulfate is C=C(CC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OS(=O)(=O)[O-])[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CO.[Na+].[Na+].

What is the InChIKey of disodium;[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptyl] sulfate?

The InChIKey is XBNOHIBUXXDRLZ-JCVJFGNJSA-L. The full InChI is InChI=1S/C28H48O10S2.2Na/c1-17(18(2)15-29)5-6-19(16-37-39(31,32)33)22-9-10-23-21-8-7-20-13-26(38-40(34,35)36)25(30)14-28(20,4)24(21)11-12-27(22,23)3;;/h18-26,29-30H,1,5-16H2,2-4H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/t18-,19-,20?,21-,22+,23-,24-,25-,26-,27+,28-;;/m0../s1.

What are the key properties of disodium;[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptyl] sulfate?

disodium;[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptyl] sulfate has a molecular weight of 652.78 g/mol, XLogP of -2.47, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(2R,6R)-7-hydroxy-2-[(2S,3S,8R,9S,10S,13S,14S,17R)-2-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptyl] sulfate is sourced from PubChem (CID 10818040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).