N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide

C25H31NO5 — CID 58130676

IUPACN-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide
SMILESCc1ccc(O)c(NC(=O)CCC2(C)C(=O)C=CC34CC5[C@H](C)C(OC5(C)C3)C42)c1O
InChIInChI=1S/C25H31NO5/c1-13-5-6-16(27)19(20(13)30)26-18(29)8-9-23(3)17(28)7-10-25-11-15-14(2)21(22(23)25)31-24(15,4)12-25/h5-7,10,14-15,21-22,27,30H,8-9,11-12H2,1-4H3,(H,26,29)/t14-,15?,21?,22?,23?,24?,25?/m0/s1
InChIKeyLXNYANKJMARVFN-UCVRLQCFSA-N
MW425.53 g/mol
LogP4.09
Rot. Bonds4

About N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide

N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide (PubChem CID 58130676) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide.

Molecular Properties

Compound NameN-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide
PubChem CID58130676
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC NameN-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide
SMILESCc1ccc(O)c(NC(=O)CCC2(C)C(=O)C=CC34CC5[C@H](C)C(OC5(C)C3)C42)c1O
InChIInChI=1S/C25H31NO5/c1-13-5-6-16(27)19(20(13)30)26-18(29)8-9-23(3)17(28)7-10-25-11-15-14(2)21(22(23)25)31-24(15,4)12-25/h5-7,10,14-15,21-22,27,30H,8-9,11-12H2,1-4H3,(H,26,29)/t14-,15?,21?,22?,23?,24?,25?/m0/s1
InChIKeyLXNYANKJMARVFN-UCVRLQCFSA-N
XLogP4.09
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide with MolForge

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Related Compounds

3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzamide
CID 25111663
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
methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate
CID 54584997
2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid
CID 170456046
N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S)-2,5,9-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide
CID 58130688
2,4-dihydroxy-3-[3-[(5S,6R)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
CID 102318474
2,4-dihydroxy-3-[3-[(5R,6S,9S,11R)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
CID 25111815
2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
CID 16755691
2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid
CID 134839875
methyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate
CID 54586932
2,4-dihydroxy-3-[3-[(1R,5R,6S,7R,9R,10R)-4-hydroxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-3-en-5-yl]propanoylamino]benzoic acid
CID 101410134
3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid
CID 46830201

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide?
The IUPAC name of N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide (CID 58130676) is N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide.
What is the SMILES notation for N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide?
The canonical SMILES for N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide is Cc1ccc(O)c(NC(=O)CCC2(C)C(=O)C=CC34CC5[C@H](C)C(OC5(C)C3)C42)c1O.
What is the InChIKey of N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide?
The InChIKey is LXNYANKJMARVFN-UCVRLQCFSA-N. The full InChI is InChI=1S/C25H31NO5/c1-13-5-6-16(27)19(20(13)30)26-18(29)8-9-23(3)17(28)7-10-25-11-15-14(2)21(22(23)25)31-24(15,4)12-25/h5-7,10,14-15,21-22,27,30H,8-9,11-12H2,1-4H3,(H,26,29)/t14-,15?,21?,22?,23?,24?,25?/m0/s1.
What are the key properties of N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide?
N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide has a molecular weight of 425.53 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide is sourced from PubChem (CID 58130676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).