trisodium;hydroxy-[[(2S)-1-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-1-oxo-3-(4-phosphonatooxyphenyl)propan-2-yl]amino]phosphinate

C26H25N2Na3O12P2 — CID 11614541

About trisodium;hydroxy-[[(2S)-1-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-1-oxo-3-(4-phosphonatooxyphenyl)propan-2-yl]amino]phosphinate

trisodium;hydroxy-[[(2S)-1-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-1-oxo-3-(4-phosphonatooxyphenyl)propan-2-yl]amino]phosphinate (PubChem CID 11614541) has the molecular formula C26H25N2Na3O12P2 and a molecular weight of 688.41 g/mol. Its IUPAC name is trisodium;hydroxy-[[(2S)-1-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-1-oxo-3-(4-phosphonatooxyphenyl)propan-2-yl]amino]phosphinate.

Molecular Properties

• Compound Name: trisodium;hydroxy-[[(2S)-1-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-1-oxo-3-(4-phosphonatooxyphenyl)propan-2-yl]amino]phosphinate
• PubChem CID: 11614541
• Molecular Formula: C26H25N2Na3O12P2
• Molecular Weight: 688.41 g/mol
• Exact Mass: 688.06
• IUPAC Name: trisodium;hydroxy-[[(2S)-1-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-1-oxo-3-(4-phosphonatooxyphenyl)propan-2-yl]amino]phosphinate
• SMILES: COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NP(=O)([O-])O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C26H28N2O12P2.3Na/c1-36-22-10-7-16(3-4-18-13-23(37-2)25-24(14-18)38-15-39-25)11-20(22)27-26(29)21(28-41(30,31)32)12-17-5-8-19(9-6-17)40-42(33,34)35;;;/h3-11,13-14,21H,12,15H2,1-2H3,(H,27,29)(H2,33,34,35)(H3,28,30,31,32);;;/q;3*+1/p-3/b4-3-;;;/t21-;;;/m0.../s1
• InChIKey: QDZBRAFYSBGCNA-LKVDXUDOSA-K
• XLogP: -7.58
• TPSA: 210.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.41
LogP ≤ 5	-7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;hydroxy-[[(2S)-1-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-1-oxo-3-(4-phosphonatooxyphenyl)propan-2-yl]amino]phosphinate?

The IUPAC name of trisodium;hydroxy-[[(2S)-1-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-1-oxo-3-(4-phosphonatooxyphenyl)propan-2-yl]amino]phosphinate (CID 11614541) is trisodium;hydroxy-[[(2S)-1-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-1-oxo-3-(4-phosphonatooxyphenyl)propan-2-yl]amino]phosphinate.

What is the SMILES notation for trisodium;hydroxy-[[(2S)-1-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-1-oxo-3-(4-phosphonatooxyphenyl)propan-2-yl]amino]phosphinate?

The canonical SMILES for trisodium;hydroxy-[[(2S)-1-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-1-oxo-3-(4-phosphonatooxyphenyl)propan-2-yl]amino]phosphinate is COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NP(=O)([O-])O.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;hydroxy-[[(2S)-1-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-1-oxo-3-(4-phosphonatooxyphenyl)propan-2-yl]amino]phosphinate?

The InChIKey is QDZBRAFYSBGCNA-LKVDXUDOSA-K. The full InChI is InChI=1S/C26H28N2O12P2.3Na/c1-36-22-10-7-16(3-4-18-13-23(37-2)25-24(14-18)38-15-39-25)11-20(22)27-26(29)21(28-41(30,31)32)12-17-5-8-19(9-6-17)40-42(33,34)35;;;/h3-11,13-14,21H,12,15H2,1-2H3,(H,27,29)(H2,33,34,35)(H3,28,30,31,32);;;/q;3*+1/p-3/b4-3-;;;/t21-;;;/m0.../s1.

What are the key properties of trisodium;hydroxy-[[(2S)-1-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-1-oxo-3-(4-phosphonatooxyphenyl)propan-2-yl]amino]phosphinate?

trisodium;hydroxy-[[(2S)-1-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-1-oxo-3-(4-phosphonatooxyphenyl)propan-2-yl]amino]phosphinate has a molecular weight of 688.41 g/mol, XLogP of -7.58, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;hydroxy-[[(2S)-1-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]anilino]-1-oxo-3-(4-phosphonatooxyphenyl)propan-2-yl]amino]phosphinate is sourced from PubChem (CID 11614541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).