(1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione

C23H33NO4 — CID 163107080

IUPAC(1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
SMILESCC1=C[C@@H]2/C=C/CC[C@@H](O)C(=O)CCC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C23H33NO4/c1-13(2)11-17-21-15(4)14(3)12-16-7-5-6-8-18(25)19(26)9-10-20(27)23(16,21)22(28)24-17/h5,7,12-13,15-18,21,25H,6,8-11H2,1-4H3,(H,24,28)/b7-5+/t15-,16+,17+,18-,21+,23-/m1/s1
InChIKeyAEWVHSHRWIXYAA-QTVAXVMYSA-N
MW387.52 g/mol
LogP2.97
Rot. Bonds2

About (1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione

(1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione (PubChem CID 163107080) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is (1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione.

Molecular Properties

Compound Name(1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
PubChem CID163107080
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name(1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
SMILESCC1=C[C@@H]2/C=C/CC[C@@H](O)C(=O)CCC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C23H33NO4/c1-13(2)11-17-21-15(4)14(3)12-16-7-5-6-8-18(25)19(26)9-10-20(27)23(16,21)22(28)24-17/h5,7,12-13,15-18,21,25H,6,8-11H2,1-4H3,(H,24,28)/b7-5+/t15-,16+,17+,18-,21+,23-/m1/s1
InChIKeyAEWVHSHRWIXYAA-QTVAXVMYSA-N
XLogP2.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione?
The IUPAC name of (1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione (CID 163107080) is (1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione.
What is the SMILES notation for (1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione?
The canonical SMILES for (1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione is CC1=C[C@@H]2/C=C/CC[C@@H](O)C(=O)CCC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C.
What is the InChIKey of (1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione?
The InChIKey is AEWVHSHRWIXYAA-QTVAXVMYSA-N. The full InChI is InChI=1S/C23H33NO4/c1-13(2)11-17-21-15(4)14(3)12-16-7-5-6-8-18(25)19(26)9-10-20(27)23(16,21)22(28)24-17/h5,7,12-13,15-18,21,25H,6,8-11H2,1-4H3,(H,24,28)/b7-5+/t15-,16+,17+,18-,21+,23-/m1/s1.
What are the key properties of (1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione?
(1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione has a molecular weight of 387.52 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione is sourced from PubChem (CID 163107080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).