(1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone

C24H31NO4 — CID 155925988

IUPAC(1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone
SMILESCC1=C[C@@H]2/C=C(\C)CCC(=O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C24H31NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-18,22H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,18+,22+,24-/m1/s1
InChIKeyUQJRPHZVSNESQX-XZANXSDHSA-N
MW397.52 g/mol
LogP3.35
Rot. Bonds2

About (1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone

(1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone (PubChem CID 155925988) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is (1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone.

Molecular Properties

Compound Name(1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone
PubChem CID155925988
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name(1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone
SMILESCC1=C[C@@H]2/C=C(\C)CCC(=O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C24H31NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-18,22H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,18+,22+,24-/m1/s1
InChIKeyUQJRPHZVSNESQX-XZANXSDHSA-N
XLogP3.35
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone with MolForge

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Related Compounds

(1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 139585256
Aspochalasin Z
CID 101363439
N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide
CID 52941926
(1S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide
CID 127042780
Phomacin C
CID 10047486
(1S,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
CID 44471318
Aspochalasin N
CID 44471448
(1S,3E,6R,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,18-trione
CID 44602647
5-Hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 85102934
Periconiasin G
CID 132510169
Periconiasin C
CID 139586067
1H-Cycloundec(d)isoindole-1,12,15-trione, 2,3,3a,4,6a,9,10,11-octahydro-11-hydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-, (3S,3aR,4S,6aS,7E,11S,13E,15aS)-
CID 6440467

Frequently Asked Questions

What is the IUPAC name of (1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone?
The IUPAC name of (1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone (CID 155925988) is (1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone.
What is the SMILES notation for (1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone?
The canonical SMILES for (1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone is CC1=C[C@@H]2/C=C(\C)CCC(=O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C.
What is the InChIKey of (1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone?
The InChIKey is UQJRPHZVSNESQX-XZANXSDHSA-N. The full InChI is InChI=1S/C24H31NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-18,22H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,18+,22+,24-/m1/s1.
What are the key properties of (1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone?
(1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone has a molecular weight of 397.52 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,6,18-tetrone is sourced from PubChem (CID 155925988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).