(1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione

C22H31NO3 — CID 139586067

IUPAC(1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione
SMILESCC1=CCC(=O)CC(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]3C1
InChIInChI=1S/C22H31NO3/c1-12(2)8-18-20-15(5)14(4)10-16-9-13(3)6-7-17(24)11-19(25)22(16,20)21(26)23-18/h6,10,12,15-16,18,20H,7-9,11H2,1-5H3,(H,23,26)/t15-,16+,18+,20+,22-/m1/s1
InChIKeyYBJMYHSWNAFAFV-SQWYXISYSA-N
MW357.49 g/mol
LogP3.61
Rot. Bonds2

About (1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione

(1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione (PubChem CID 139586067) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione.

Molecular Properties

Compound Name(1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione
PubChem CID139586067
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione
SMILESCC1=CCC(=O)CC(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]3C1
InChIInChI=1S/C22H31NO3/c1-12(2)8-18-20-15(5)14(4)10-16-9-13(3)6-7-17(24)11-19(25)22(16,20)21(26)23-18/h6,10,12,15-16,18,20H,7-9,11H2,1-5H3,(H,23,26)/t15-,16+,18+,20+,22-/m1/s1
InChIKeyYBJMYHSWNAFAFV-SQWYXISYSA-N
XLogP3.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione with MolForge

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Related Compounds

Aspochalasin Z
CID 101363439
(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
Aspochalasin V
CID 76900500
Periconiasin G
CID 132510169
1H-Cycloundec(d)isoindole-1,11,12,15(2H)-tetrone, 3,3a,4,6a,9,10,13,14-octahydro-4,5,8-trimethyl-3-(2-methylpropyl)-, (3S,3aR,4S,6aS,7E,15aS)-
CID 6440468
Aspochalasin Q
CID 162937882
(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-2,18-dione
CID 11291640
(1S,3R,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
CID 172013782
(1S,3R,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 172014042
(4S,5S,6S,9R,11Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione
CID 134955590
(1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione
CID 164668584

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione?
The IUPAC name of (1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione (CID 139586067) is (1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione.
What is the SMILES notation for (1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione?
The canonical SMILES for (1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione is CC1=CCC(=O)CC(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]3C1.
What is the InChIKey of (1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione?
The InChIKey is YBJMYHSWNAFAFV-SQWYXISYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-12(2)8-18-20-15(5)14(4)10-16-9-13(3)6-7-17(24)11-19(25)22(16,20)21(26)23-18/h6,10,12,15-16,18,20H,7-9,11H2,1-5H3,(H,23,26)/t15-,16+,18+,20+,22-/m1/s1.
What are the key properties of (1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione?
(1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione has a molecular weight of 357.49 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione is sourced from PubChem (CID 139586067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).