octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate

C20H16Na8O20P4 — CID 10909121

IUPACoctasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
SMILESO=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H24O20P4.8Na/c21-19(11-7-3-1-4-8-11)35-13-14(36-20(22)12-9-5-2-6-10-12)16(38-42(26,27)28)18(40-44(32,33)34)17(39-43(29,30)31)15(13)37-41(23,24)25;;;;;;;;/h1-10,13-18H,(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34);;;;;;;;/q;8*+1/p-8/t13-,14-,15-,16+,17-,18-;;;;;;;;/m0......../s1
InChIKeyUYDCZPRHMHERTE-LUIAFBJDSA-F
MW884.14 g/mol
LogP-28.66
Rot. Bonds12

About octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate

octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate (PubChem CID 10909121) has the molecular formula C20H16Na8O20P4 and a molecular weight of 884.14 g/mol. Its IUPAC name is octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate.

Molecular Properties

Compound Nameoctasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
PubChem CID10909121
Molecular FormulaC20H16Na8O20P4
Molecular Weight884.14 g/mol
Exact Mass883.84
IUPAC Nameoctasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
SMILESO=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H24O20P4.8Na/c21-19(11-7-3-1-4-8-11)35-13-14(36-20(22)12-9-5-2-6-10-12)16(38-42(26,27)28)18(40-44(32,33)34)17(39-43(29,30)31)15(13)37-41(23,24)25;;;;;;;;/h1-10,13-18H,(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34);;;;;;;;/q;8*+1/p-8/t13-,14-,15-,16+,17-,18-;;;;;;;;/m0......../s1
InChIKeyUYDCZPRHMHERTE-LUIAFBJDSA-F
XLogP-28.66
TPSA342.28 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.14
LogP ≤ 5-28.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate?
The IUPAC name of octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate (CID 10909121) is octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate.
What is the SMILES notation for octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate?
The canonical SMILES for octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate is O=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate?
The InChIKey is UYDCZPRHMHERTE-LUIAFBJDSA-F. The full InChI is InChI=1S/C20H24O20P4.8Na/c21-19(11-7-3-1-4-8-11)35-13-14(36-20(22)12-9-5-2-6-10-12)16(38-42(26,27)28)18(40-44(32,33)34)17(39-43(29,30)31)15(13)37-41(23,24)25;;;;;;;;/h1-10,13-18H,(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34);;;;;;;;/q;8*+1/p-8/t13-,14-,15-,16+,17-,18-;;;;;;;;/m0......../s1.
What are the key properties of octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate?
octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate has a molecular weight of 884.14 g/mol, XLogP of -28.66, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate is sourced from PubChem (CID 10909121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).