disodium;[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate;hydride

C21H33Na2O9P — CID 174989853

About disodium;[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate;hydride

disodium;[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate;hydride (PubChem CID 174989853) has the molecular formula C21H33Na2O9P and a molecular weight of 506.44 g/mol. Its IUPAC name is disodium;[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate;hydride.

Molecular Properties

• Compound Name: disodium;[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate;hydride
• PubChem CID: 174989853
• Molecular Formula: C21H33Na2O9P
• Molecular Weight: 506.44 g/mol
• Exact Mass: 506.17
• IUPAC Name: disodium;[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate;hydride
• SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC(OP(=O)(O)O)[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C21H31O9P.2Na.2H/c1-19-9-15(24)18-13(14(19)5-6-21(19,26)16(25)10-22)4-3-11-7-12(23)8-17(20(11,18)2)30-31(27,28)29;;;;/h7,13-15,17-18,22,24,26H,3-6,8-10H2,1-2H3,(H2,27,28,29);;;;/q;2*+1;2*-1/t13-,14-,15-,17?,18+,19-,20+,21-;;;;/m0..../s1
• InChIKey: XPYKANFVFUJWAV-HGMHLWKRSA-N
• XLogP: -4.90
• TPSA: 161.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.44
LogP ≤ 5	-4.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate;hydride?

The IUPAC name of disodium;[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate;hydride (CID 174989853) is disodium;[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate;hydride.

What is the SMILES notation for disodium;[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate;hydride?

The canonical SMILES for disodium;[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate;hydride is C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC(OP(=O)(O)O)[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate;hydride?

The InChIKey is XPYKANFVFUJWAV-HGMHLWKRSA-N. The full InChI is InChI=1S/C21H31O9P.2Na.2H/c1-19-9-15(24)18-13(14(19)5-6-21(19,26)16(25)10-22)4-3-11-7-12(23)8-17(20(11,18)2)30-31(27,28)29;;;;/h7,13-15,17-18,22,24,26H,3-6,8-10H2,1-2H3,(H2,27,28,29);;;;/q;2*+1;2*-1/t13-,14-,15-,17?,18+,19-,20+,21-;;;;/m0..../s1.

What are the key properties of disodium;[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate;hydride?

disodium;[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate;hydride has a molecular weight of 506.44 g/mol, XLogP of -4.90, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl] dihydrogen phosphate;hydride is sourced from PubChem (CID 174989853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).