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

C21H32Na2O10S2 — CID 45258659

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

disodium;[(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-sulfonatooxyacetyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate (PubChem CID 45258659) has the molecular formula C21H32Na2O10S2 and a molecular weight of 554.59 g/mol. Its IUPAC name is disodium;[(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-sulfonatooxyacetyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate.

Molecular Properties

• Compound Name: disodium;[(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-sulfonatooxyacetyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
• PubChem CID: 45258659
• Molecular Formula: C21H32Na2O10S2
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.12
• IUPAC Name: disodium;[(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-sulfonatooxyacetyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
• SMILES: C[C@]12CC[C@@H](OS(=O)(=O)[O-])C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C21H34O10S2.2Na/c1-19-8-5-14(31-33(27,28)29)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,23)18(22)12-30-32(24,25)26;;/h13-17,23H,3-12H2,1-2H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/t13-,14-,15-,16+,17+,19+,20+,21+;;/m1../s1
• InChIKey: VKBOJMOLZPDIAW-KQBTYVKTSA-L
• XLogP: -4.34
• TPSA: 170.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	-4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of disodium;[(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-sulfonatooxyacetyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate (CID 45258659) is disodium;[(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-sulfonatooxyacetyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate.

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

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

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

The InChIKey is VKBOJMOLZPDIAW-KQBTYVKTSA-L. The full InChI is InChI=1S/C21H34O10S2.2Na/c1-19-8-5-14(31-33(27,28)29)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,23)18(22)12-30-32(24,25)26;;/h13-17,23H,3-12H2,1-2H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/t13-,14-,15-,16+,17+,19+,20+,21+;;/m1../s1.

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

disodium;[(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-sulfonatooxyacetyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate has a molecular weight of 554.59 g/mol, XLogP of -4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-sulfonatooxyacetyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate is sourced from PubChem (CID 45258659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).