3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid

C24H27NO7 — CID 101454486

IUPAC3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid
SMILESC[13C]1(CC[13C](=O)N[13c]2c(O)[13cH]cc([13C](=O)O)c2O)[13C](=O)C=C[13C@]23C[13C@H]4C[C@H](O[13C@@]4(C)C2)[13CH]13
InChIInChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20?,22?,23+,24+/m1/s1/i4+1,12+1,16+1,17+1,18+1,20+1,21+1,22+1,23+1,24+1
InChIKeyCSOMAHTTWTVBFL-XLWGAYARSA-N
MW451.40 g/mol
LogP3.23
Rot. Bonds5

About 3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid

3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid (PubChem CID 101454486) has the molecular formula C24H27NO7 and a molecular weight of 451.40 g/mol. Its IUPAC name is 3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid
PubChem CID101454486
Molecular FormulaC24H27NO7
Molecular Weight451.40 g/mol
Exact Mass451.21
IUPAC Name3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid
SMILESC[13C]1(CC[13C](=O)N[13c]2c(O)[13cH]cc([13C](=O)O)c2O)[13C](=O)C=C[13C@]23C[13C@H]4C[C@H](O[13C@@]4(C)C2)[13CH]13
InChIInChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20?,22?,23+,24+/m1/s1/i4+1,12+1,16+1,17+1,18+1,20+1,21+1,22+1,23+1,24+1
InChIKeyCSOMAHTTWTVBFL-XLWGAYARSA-N
XLogP3.23
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid?
The IUPAC name of 3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid (CID 101454486) is 3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid.
What is the SMILES notation for 3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid?
The canonical SMILES for 3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid is C[13C]1(CC[13C](=O)N[13c]2c(O)[13cH]cc([13C](=O)O)c2O)[13C](=O)C=C[13C@]23C[13C@H]4C[C@H](O[13C@@]4(C)C2)[13CH]13.
What is the InChIKey of 3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid?
The InChIKey is CSOMAHTTWTVBFL-XLWGAYARSA-N. The full InChI is InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20?,22?,23+,24+/m1/s1/i4+1,12+1,16+1,17+1,18+1,20+1,21+1,22+1,23+1,24+1.
What are the key properties of 3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid?
3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid has a molecular weight of 451.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid is sourced from PubChem (CID 101454486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).