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

C27H43Na3O12S3 — CID 10055690

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

trisodium;[(6R)-6-[(2S,3S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] sulfate (PubChem CID 10055690) has the molecular formula C27H43Na3O12S3 and a molecular weight of 724.80 g/mol. Its IUPAC name is trisodium;[(6R)-6-[(2S,3S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] sulfate.

Molecular Properties

• Compound Name: trisodium;[(6R)-6-[(2S,3S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] sulfate
• PubChem CID: 10055690
• Molecular Formula: C27H43Na3O12S3
• Molecular Weight: 724.80 g/mol
• Exact Mass: 724.16
• IUPAC Name: trisodium;[(6R)-6-[(2S,3S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] sulfate
• SMILES: CC(CCC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C)COS(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C27H46O12S3.3Na/c1-17(16-37-40(28,29)30)6-5-7-18(2)21-10-11-22-20-9-8-19-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(19,4)23(20)12-13-26(21,22)3;;;/h8,17-18,20-25H,5-7,9-16H2,1-4H3,(H,28,29,30)(H,31,32,33)(H,34,35,36);;;/q;3*+1/p-3/t17?,18-,20?,21-,22+,23+,24+,25+,26-,27+;;;/m1.../s1
• InChIKey: UPRFQUCTZLHJER-UYERGXQKSA-K
• XLogP: -5.20
• TPSA: 199.29 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.80
LogP ≤ 5	-5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of trisodium;[(6R)-6-[(2S,3S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] sulfate (CID 10055690) is trisodium;[(6R)-6-[(2S,3S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] sulfate.

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

The canonical SMILES for trisodium;[(6R)-6-[(2S,3S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] sulfate is CC(CCC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C)COS(=O)(=O)[O-].[Na+].[Na+].[Na+].

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

The InChIKey is UPRFQUCTZLHJER-UYERGXQKSA-K. The full InChI is InChI=1S/C27H46O12S3.3Na/c1-17(16-37-40(28,29)30)6-5-7-18(2)21-10-11-22-20-9-8-19-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(19,4)23(20)12-13-26(21,22)3;;;/h8,17-18,20-25H,5-7,9-16H2,1-4H3,(H,28,29,30)(H,31,32,33)(H,34,35,36);;;/q;3*+1/p-3/t17?,18-,20?,21-,22+,23+,24+,25+,26-,27+;;;/m1.../s1.

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

trisodium;[(6R)-6-[(2S,3S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] sulfate has a molecular weight of 724.80 g/mol, XLogP of -5.20, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;[(6R)-6-[(2S,3S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] sulfate is sourced from PubChem (CID 10055690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).