[(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate;phenol

C26H30NO9P — CID 131738669

About [(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate;phenol

[(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate;phenol (PubChem CID 131738669) has the molecular formula C26H30NO9P and a molecular weight of 531.50 g/mol. Its IUPAC name is [(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate;phenol.

Molecular Properties

• Compound Name: [(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate;phenol
• PubChem CID: 131738669
• Molecular Formula: C26H30NO9P
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.17
• IUPAC Name: [(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate;phenol
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OP(=O)(O)O)cc1[C@@H](NC(C)=O)CC2.Oc1ccccc1
• InChI: InChI=1S/C20H24NO8P.C6H6O/c1-11(22)21-16-8-5-12-9-17(26-2)19(27-3)20(28-4)18(12)14-7-6-13(10-15(14)16)29-30(23,24)25;7-6-4-2-1-3-5-6/h6-7,9-10,16H,5,8H2,1-4H3,(H,21,22)(H2,23,24,25);1-5,7H/t16-;/m0./s1
• InChIKey: QNMIZZVGINXURN-NTISSMGPSA-N
• XLogP: 4.37
• TPSA: 143.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
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 [(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate;phenol?

The IUPAC name of [(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate;phenol (CID 131738669) is [(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate;phenol.

What is the SMILES notation for [(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate;phenol?

The canonical SMILES for [(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate;phenol is COc1cc2c(c(OC)c1OC)-c1ccc(OP(=O)(O)O)cc1[C@@H](NC(C)=O)CC2.Oc1ccccc1.

What is the InChIKey of [(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate;phenol?

The InChIKey is QNMIZZVGINXURN-NTISSMGPSA-N. The full InChI is InChI=1S/C20H24NO8P.C6H6O/c1-11(22)21-16-8-5-12-9-17(26-2)19(27-3)20(28-4)18(12)14-7-6-13(10-15(14)16)29-30(23,24)25;7-6-4-2-1-3-5-6/h6-7,9-10,16H,5,8H2,1-4H3,(H,21,22)(H2,23,24,25);1-5,7H/t16-;/m0./s1.

What are the key properties of [(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate;phenol?

[(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate;phenol has a molecular weight of 531.50 g/mol, XLogP of 4.37, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate;phenol is sourced from PubChem (CID 131738669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).