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

C25H31NO5 — CID 58130688

IUPACN-(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
SMILESCC1=CC(=O)C(C)(CCC(=O)Nc2c(O)ccc(C)c2O)C2C3CC4CC12CC4(C)O3
InChIInChI=1S/C25H31NO5/c1-13-5-6-16(27)20(21(13)30)26-19(29)7-8-23(3)18(28)9-14(2)25-11-15-10-17(22(23)25)31-24(15,4)12-25/h5-6,9,15,17,22,27,30H,7-8,10-12H2,1-4H3,(H,26,29)
InChIKeyGOXWQQBRJVJKDW-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.23
Rot. Bonds4

About 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

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 (PubChem CID 58130688) 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)-2,5,9-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)-2,5,9-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide
PubChem CID58130688
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC NameN-(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
SMILESCC1=CC(=O)C(C)(CCC(=O)Nc2c(O)ccc(C)c2O)C2C3CC4CC12CC4(C)O3
InChIInChI=1S/C25H31NO5/c1-13-5-6-16(27)20(21(13)30)26-19(29)7-8-23(3)18(28)9-14(2)25-11-15-10-17(22(23)25)31-24(15,4)12-25/h5-6,9,15,17,22,27,30H,7-8,10-12H2,1-4H3,(H,26,29)
InChIKeyGOXWQQBRJVJKDW-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
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)-2,5,9-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

Platensimycin
CID 6857724
3-[3-[(1S,5S,7S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 45267554
3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid
CID 16086836
Platensimycin anion
CID 72199975
3-[3-[(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-dihydroxybenzoic acid
CID 168272557
3-[3-[(1S,5S,6R,7S,9S,10R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 11626371
3-[3-[(1R,2S,5S,6S,7S,9S,10R)-2-ethylsulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 145957848
3-[3-[(1S,5S,6R,7S,9S,10R)-5,9-dimethyl-4-oxo-3-pyren-4-yl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 145979232
2,4-dihydroxy-3-[3-[(1S,4E,5S,6R,7S,9S,10S)-4-methoxyimino-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid
CID 145992848
3-[3-[(1R,5S,6R,7S,9S,10S)-3-cyclohexylsulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 155513801
3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-3-propylsulfanyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 155515750
3-[3-[(1R,5S,6R,7S,9S,10S)-3-(4-carboxyphenyl)sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 155526205

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(=O)C(C)(CCC(=O)Nc2c(O)ccc(C)c2O)C2C3CC4CC12CC4(C)O3.
What is the InChIKey of 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?
The InChIKey is GOXWQQBRJVJKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-13-5-6-16(27)20(21(13)30)26-19(29)7-8-23(3)18(28)9-14(2)25-11-15-10-17(22(23)25)31-24(15,4)12-25/h5-6,9,15,17,22,27,30H,7-8,10-12H2,1-4H3,(H,26,29).
What are the key properties of 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?
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 has a molecular weight of 425.53 g/mol, XLogP of 4.23, 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)-2,5,9-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide is sourced from PubChem (CID 58130688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).