2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid

C23H29NO6 — CID 118388842

IUPAC2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid
SMILESC=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(=O)C(O)C(O)C(=O)O)cc13
InChIInChI=1S/C23H29NO6/c1-2-10-24-11-9-23-8-4-3-5-16(23)18(24)12-14-6-7-15(13-17(14)23)30-22(29)20(26)19(25)21(27)28/h2,6-7,13,16,18-20,25-26H,1,3-5,8-12H2,(H,27,28)/t16-,18+,19?,20?,23+/m0/s1
InChIKeyJJEQKZLAHHKCAU-BCRYRKMISA-N
MW415.49 g/mol
LogP1.64
Rot. Bonds6

About 2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid

2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid (PubChem CID 118388842) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid
PubChem CID118388842
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid
SMILESC=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(=O)C(O)C(O)C(=O)O)cc13
InChIInChI=1S/C23H29NO6/c1-2-10-24-11-9-23-8-4-3-5-16(23)18(24)12-14-6-7-15(13-17(14)23)30-22(29)20(26)19(25)21(27)28/h2,6-7,13,16,18-20,25-26H,1,3-5,8-12H2,(H,27,28)/t16-,18+,19?,20?,23+/m0/s1
InChIKeyJJEQKZLAHHKCAU-BCRYRKMISA-N
XLogP1.64
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid?
The IUPAC name of 2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid (CID 118388842) is 2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid.
What is the SMILES notation for 2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid?
The canonical SMILES for 2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid is C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(=O)C(O)C(O)C(=O)O)cc13.
What is the InChIKey of 2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid?
The InChIKey is JJEQKZLAHHKCAU-BCRYRKMISA-N. The full InChI is InChI=1S/C23H29NO6/c1-2-10-24-11-9-23-8-4-3-5-16(23)18(24)12-14-6-7-15(13-17(14)23)30-22(29)20(26)19(25)21(27)28/h2,6-7,13,16,18-20,25-26H,1,3-5,8-12H2,(H,27,28)/t16-,18+,19?,20?,23+/m0/s1.
What are the key properties of 2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid?
2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid has a molecular weight of 415.49 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-oxo-4-[[(1R,9R,10R)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]butanoic acid is sourced from PubChem (CID 118388842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).