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

C26H43Na3O12S3 — CID 90675875

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

trisodium;[(6R)-6-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-disulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] sulfate (PubChem CID 90675875) has the molecular formula C26H43Na3O12S3 and a molecular weight of 712.79 g/mol. Its IUPAC name is trisodium;[(6R)-6-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-disulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] sulfate.

Molecular Properties

• Compound Name: trisodium;[(6R)-6-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-disulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] sulfate
• PubChem CID: 90675875
• Molecular Formula: C26H43Na3O12S3
• Molecular Weight: 712.79 g/mol
• Exact Mass: 712.16
• IUPAC Name: trisodium;[(6R)-6-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-disulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] sulfate
• SMILES: C[C@H](CCCCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](OS(=O)(=O)[O-])C[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C26H46O12S3.3Na/c1-17(7-5-4-6-14-36-39(27,28)29)20-8-9-21-24-22(11-13-26(20,21)3)25(2)12-10-19(37-40(30,31)32)15-18(25)16-23(24)38-41(33,34)35;;;/h17-24H,4-16H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3/t17-,18+,19-,20-,21+,22+,23+,24+,25+,26-;;;/m1.../s1
• InChIKey: SUPHAOMICDWYBF-GVIKAWKPSA-K
• XLogP: -5.37
• TPSA: 199.29 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.79
LogP ≤ 5	-5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 trisodium;[(6R)-6-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-disulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] sulfate?

The IUPAC name of trisodium;[(6R)-6-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-disulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] sulfate (CID 90675875) is trisodium;[(6R)-6-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-disulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] sulfate.

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

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

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

The InChIKey is SUPHAOMICDWYBF-GVIKAWKPSA-K. The full InChI is InChI=1S/C26H46O12S3.3Na/c1-17(7-5-4-6-14-36-39(27,28)29)20-8-9-21-24-22(11-13-26(20,21)3)25(2)12-10-19(37-40(30,31)32)15-18(25)16-23(24)38-41(33,34)35;;;/h17-24H,4-16H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3/t17-,18+,19-,20-,21+,22+,23+,24+,25+,26-;;;/m1.../s1.

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

trisodium;[(6R)-6-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-disulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] sulfate has a molecular weight of 712.79 g/mol, XLogP of -5.37, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;[(6R)-6-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-disulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] sulfate is sourced from PubChem (CID 90675875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).