3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid

C24H27NO4 — CID 134592595

IUPAC3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid
SMILESCC1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2N(C)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C24H27NO4/c1-14-9-10-24(2)20-13-18(26)8-7-15(20)12-19(14)21(24)25(3)22(27)16-5-4-6-17(11-16)23(28)29/h4-8,11,13-14,19,21,26H,9-10,12H2,1-3H3,(H,28,29)/t14?,19-,21+,24+/m0/s1
InChIKeyYWHYAQYFRGXWRQ-SBMHCSKNSA-N
MW393.48 g/mol
LogP4.09
Rot. Bonds3

About 3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid

3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid (PubChem CID 134592595) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid
PubChem CID134592595
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid
SMILESCC1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2N(C)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C24H27NO4/c1-14-9-10-24(2)20-13-18(26)8-7-15(20)12-19(14)21(24)25(3)22(27)16-5-4-6-17(11-16)23(28)29/h4-8,11,13-14,19,21,26H,9-10,12H2,1-3H3,(H,28,29)/t14?,19-,21+,24+/m0/s1
InChIKeyYWHYAQYFRGXWRQ-SBMHCSKNSA-N
XLogP4.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid?
The IUPAC name of 3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid (CID 134592595) is 3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid is CC1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2N(C)C(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid?
The InChIKey is YWHYAQYFRGXWRQ-SBMHCSKNSA-N. The full InChI is InChI=1S/C24H27NO4/c1-14-9-10-24(2)20-13-18(26)8-7-15(20)12-19(14)21(24)25(3)22(27)16-5-4-6-17(11-16)23(28)29/h4-8,11,13-14,19,21,26H,9-10,12H2,1-3H3,(H,28,29)/t14?,19-,21+,24+/m0/s1.
What are the key properties of 3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid?
3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid has a molecular weight of 393.48 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,9S,13R)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylcarbamoyl]benzoic acid is sourced from PubChem (CID 134592595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).