[(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium

C6H2O20P4 — CID 140538761

IUPAC[(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium
SMILESO=[P+]([O-])[C@]12OOP3(=O)OO[C@@]45OP(=O)(O[C@]4(O)[C@@]4(O)OP6(=O)OO[C@]41O6)O[C@@]52OO3
InChIInChI=1S/C6H2O20P4/c7-1-2(8)4(15-23-29(12,19-2)21-4)6(27(9)10)5-3(1,20-28(11,18-1)22-5)14-24-30(13,25-16-5)26-17-6/h7-8H/t1-,2-,3-,4+,5+,6-,28?,29?,30?/m1/s1
InChIKeyCHPAVGYRDGHRAH-QFEIBDOYSA-N
MW517.96 g/mol
LogP-1.45
Rot. Bonds1

About [(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium

[(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium (PubChem CID 140538761) has the molecular formula C6H2O20P4 and a molecular weight of 517.96 g/mol. Its IUPAC name is [(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium.

Molecular Properties

Compound Name[(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium
PubChem CID140538761
Molecular FormulaC6H2O20P4
Molecular Weight517.96 g/mol
Exact Mass517.81
IUPAC Name[(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium
SMILESO=[P+]([O-])[C@]12OOP3(=O)OO[C@@]45OP(=O)(O[C@]4(O)[C@@]4(O)OP6(=O)OO[C@]41O6)O[C@@]52OO3
InChIInChI=1S/C6H2O20P4/c7-1-2(8)4(15-23-29(12,19-2)21-4)6(27(9)10)5-3(1,20-28(11,18-1)22-5)14-24-30(13,25-16-5)26-17-6/h7-8H/t1-,2-,3-,4+,5+,6-,28?,29?,30?/m1/s1
InChIKeyCHPAVGYRDGHRAH-QFEIBDOYSA-N
XLogP-1.45
TPSA251.79 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.96
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium?
The IUPAC name of [(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium (CID 140538761) is [(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium.
What is the SMILES notation for [(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium?
The canonical SMILES for [(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium is O=[P+]([O-])[C@]12OOP3(=O)OO[C@@]45OP(=O)(O[C@]4(O)[C@@]4(O)OP6(=O)OO[C@]41O6)O[C@@]52OO3.
What is the InChIKey of [(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium?
The InChIKey is CHPAVGYRDGHRAH-QFEIBDOYSA-N. The full InChI is InChI=1S/C6H2O20P4/c7-1-2(8)4(15-23-29(12,19-2)21-4)6(27(9)10)5-3(1,20-28(11,18-1)22-5)14-24-30(13,25-16-5)26-17-6/h7-8H/t1-,2-,3-,4+,5+,6-,28?,29?,30?/m1/s1.
What are the key properties of [(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium?
[(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium has a molecular weight of 517.96 g/mol, XLogP of -1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,8S,9R,15S)-2,3-dihydroxy-5,12,17-trioxo-4,6,7,10,11,13,14,16,18,19,20,21,22-tridecaoxa-5λ5,12λ5,17λ5-triphosphaheptacyclo[10.6.2.12,17.15,8.01,15.03,8.09,15]docosan-9-yl]-oxido-oxophosphanium is sourced from PubChem (CID 140538761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).