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

C21H36O12S3 — CID 162982581

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

[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate (PubChem CID 162982581) has the molecular formula C21H36O12S3 and a molecular weight of 576.71 g/mol. Its IUPAC name is [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• PubChem CID: 162982581
• Molecular Formula: C21H36O12S3
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.14
• IUPAC Name: [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
• SMILES: CC[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C21H36O12S3/c1-4-12-5-6-14-13-9-17(31-34(22,23)24)16-10-18(32-35(25,26)27)19(33-36(28,29)30)11-21(16,3)15(13)7-8-20(12,14)2/h12-19H,4-11H2,1-3H3,(H,22,23,24)(H,25,26,27)(H,28,29,30)/t12-,13-,14-,15-,16+,17-,18-,19-,20+,21+/m0/s1
• InChIKey: ZUQCPKNMGDKORR-MHFFDHQZSA-N
• XLogP: 2.84
• TPSA: 190.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate (CID 162982581) is [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate.

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

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

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

The InChIKey is ZUQCPKNMGDKORR-MHFFDHQZSA-N. The full InChI is InChI=1S/C21H36O12S3/c1-4-12-5-6-14-13-9-17(31-34(22,23)24)16-10-18(32-35(25,26)27)19(33-36(28,29)30)11-21(16,3)15(13)7-8-20(12,14)2/h12-19H,4-11H2,1-3H3,(H,22,23,24)(H,25,26,27)(H,28,29,30)/t12-,13-,14-,15-,16+,17-,18-,19-,20+,21+/m0/s1.

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

[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate has a molecular weight of 576.71 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate is sourced from PubChem (CID 162982581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).