sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride

C25H34NaO12P — CID 174107663

About sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride

sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride (PubChem CID 174107663) has the molecular formula C25H34NaO12P and a molecular weight of 580.50 g/mol. Its IUPAC name is sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride.

Molecular Properties

• Compound Name: sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride
• PubChem CID: 174107663
• Molecular Formula: C25H34NaO12P
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.17
• IUPAC Name: sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride
• SMILES: C[C@@]12C(=CC(=O)C=C1OP(=O)(O)OC(=O)CCC(=O)O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.[H-].[Na+]
• InChI: InChI=1S/C25H33O12P.Na.H/c1-23-11-17(28)22-15(16(23)7-8-25(23,33)18(29)12-26)4-3-13-9-14(27)10-19(24(13,22)2)36-38(34,35)37-21(32)6-5-20(30)31;;/h9-10,15-17,22,26,28,33H,3-8,11-12H2,1-2H3,(H,30,31)(H,34,35);;/q;+1;-1/t15-,16-,17-,22+,23-,24+,25-;;/m0../s1
• InChIKey: SNMPHQVWNSHASM-CNQGZPIASA-N
• XLogP: -1.47
• TPSA: 204.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.50
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride?

The IUPAC name of sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride (CID 174107663) is sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride.

What is the SMILES notation for sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride?

The canonical SMILES for sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride is C[C@@]12C(=CC(=O)C=C1OP(=O)(O)OC(=O)CCC(=O)O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.[H-].[Na+].

What is the InChIKey of sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride?

The InChIKey is SNMPHQVWNSHASM-CNQGZPIASA-N. The full InChI is InChI=1S/C25H33O12P.Na.H/c1-23-11-17(28)22-15(16(23)7-8-25(23,33)18(29)12-26)4-3-13-9-14(27)10-19(24(13,22)2)36-38(34,35)37-21(32)6-5-20(30)31;;/h9-10,15-17,22,26,28,33H,3-8,11-12H2,1-2H3,(H,30,31)(H,34,35);;/q;+1;-1/t15-,16-,17-,22+,23-,24+,25-;;/m0../s1.

What are the key properties of sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride?

sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride has a molecular weight of 580.50 g/mol, XLogP of -1.47, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]oxy-hydroxyphosphoryl]oxy-4-oxobutanoic acid;hydride is sourced from PubChem (CID 174107663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).