3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid

C23H32NO6P — CID 130178208

IUPAC3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid
SMILESCCC[C@]12c3c4c(CCC(=O)O)cc(O)c3O[C@H]1[C@@H](OP(C)(C)=O)C=CC2[C@H](NC)C4
InChIInChI=1S/C23H32NO6P/c1-5-10-23-15-7-8-18(30-31(3,4)28)22(23)29-21-17(25)11-13(6-9-19(26)27)14(20(21)23)12-16(15)24-2/h7-8,11,15-16,18,22,24-25H,5-6,9-10,12H2,1-4H3,(H,26,27)/t15?,16-,18+,22+,23+/m1/s1
InChIKeyVUASYFJSQWJUKQ-HWDQZXECSA-N
MW449.48 g/mol
LogP3.46
Rot. Bonds8

About 3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid

3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid (PubChem CID 130178208) has the molecular formula C23H32NO6P and a molecular weight of 449.48 g/mol. Its IUPAC name is 3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid
PubChem CID130178208
Molecular FormulaC23H32NO6P
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid
SMILESCCC[C@]12c3c4c(CCC(=O)O)cc(O)c3O[C@H]1[C@@H](OP(C)(C)=O)C=CC2[C@H](NC)C4
InChIInChI=1S/C23H32NO6P/c1-5-10-23-15-7-8-18(30-31(3,4)28)22(23)29-21-17(25)11-13(6-9-19(26)27)14(20(21)23)12-16(15)24-2/h7-8,11,15-16,18,22,24-25H,5-6,9-10,12H2,1-4H3,(H,26,27)/t15?,16-,18+,22+,23+/m1/s1
InChIKeyVUASYFJSQWJUKQ-HWDQZXECSA-N
XLogP3.46
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid?
The IUPAC name of 3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid (CID 130178208) is 3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid.
What is the SMILES notation for 3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid?
The canonical SMILES for 3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid is CCC[C@]12c3c4c(CCC(=O)O)cc(O)c3O[C@H]1[C@@H](OP(C)(C)=O)C=CC2[C@H](NC)C4.
What is the InChIKey of 3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid?
The InChIKey is VUASYFJSQWJUKQ-HWDQZXECSA-N. The full InChI is InChI=1S/C23H32NO6P/c1-5-10-23-15-7-8-18(30-31(3,4)28)22(23)29-21-17(25)11-13(6-9-19(26)27)14(20(21)23)12-16(15)24-2/h7-8,11,15-16,18,22,24-25H,5-6,9-10,12H2,1-4H3,(H,26,27)/t15?,16-,18+,22+,23+/m1/s1.
What are the key properties of 3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid?
3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid has a molecular weight of 449.48 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid is sourced from PubChem (CID 130178208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).