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

C25H37NO3S — CID 76900500

IUPAC(1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
SMILESCS[C@@H]1CC(=O)CCC/C(C)=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@]32C1=O
InChIInChI=1S/C25H37NO3S/c1-14(2)10-20-22-17(5)16(4)12-18-11-15(3)8-7-9-19(27)13-21(30-6)23(28)25(18,22)24(29)26-20/h11-12,14,17-18,20-22H,7-10,13H2,1-6H3,(H,26,29)/b15-11+/t17-,18+,20+,21-,22+,25+/m1/s1
InChIKeySKBNNAZECLMWGM-URDOSIFYSA-N
MW431.64 g/mol
LogP4.74
Rot. Bonds3

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

(1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione (PubChem CID 76900500) has the molecular formula C25H37NO3S and a molecular weight of 431.64 g/mol. Its IUPAC name is (1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione.

Molecular Properties

Compound Name(1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
PubChem CID76900500
Molecular FormulaC25H37NO3S
Molecular Weight431.64 g/mol
Exact Mass431.25
IUPAC Name(1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
SMILESCS[C@@H]1CC(=O)CCC/C(C)=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@]32C1=O
InChIInChI=1S/C25H37NO3S/c1-14(2)10-20-22-17(5)16(4)12-18-11-15(3)8-7-9-19(27)13-21(30-6)23(28)25(18,22)24(29)26-20/h11-12,14,17-18,20-22H,7-10,13H2,1-6H3,(H,26,29)/b15-11+/t17-,18+,20+,21-,22+,25+/m1/s1
InChIKeySKBNNAZECLMWGM-URDOSIFYSA-N
XLogP4.74
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.64
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione?
The IUPAC name of (1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione (CID 76900500) is (1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione.
What is the SMILES notation for (1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione?
The canonical SMILES for (1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione is CS[C@@H]1CC(=O)CCC/C(C)=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@]32C1=O.
What is the InChIKey of (1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione?
The InChIKey is SKBNNAZECLMWGM-URDOSIFYSA-N. The full InChI is InChI=1S/C25H37NO3S/c1-14(2)10-20-22-17(5)16(4)12-18-11-15(3)8-7-9-19(27)13-21(30-6)23(28)25(18,22)24(29)26-20/h11-12,14,17-18,20-22H,7-10,13H2,1-6H3,(H,26,29)/b15-11+/t17-,18+,20+,21-,22+,25+/m1/s1.
What are the key properties of (1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione?
(1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione has a molecular weight of 431.64 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione is sourced from PubChem (CID 76900500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).