(1S,9Z,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

C24H35NO3 — CID 162937882

IUPAC(1S,9Z,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
SMILESCC1=C[C@@H]2/C=C(/C)CCCC(=O)CCC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h12-14,17-18,20,22H,6-11H2,1-5H3,(H,25,28)/b15-12-/t17-,18+,20+,22+,24-/m1/s1
InChIKeyYQEDSESCWJZLEZ-DQKQJASXSA-N
MW385.55 g/mol
LogP4.39
Rot. Bonds2

About (1S,9Z,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

(1S,9Z,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 (PubChem CID 162937882) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is (1S,9Z,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.

Molecular Properties

Compound Name(1S,9Z,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
PubChem CID162937882
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name(1S,9Z,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
SMILESCC1=C[C@@H]2/C=C(/C)CCCC(=O)CCC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h12-14,17-18,20,22H,6-11H2,1-5H3,(H,25,28)/b15-12-/t17-,18+,20+,22+,24-/m1/s1
InChIKeyYQEDSESCWJZLEZ-DQKQJASXSA-N
XLogP4.39
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.39
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,9Z,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 with MolForge

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

Launch Full Analysis

Related Compounds

Aspochalasin Z
CID 101363439
(1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione
CID 10431661
(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
Chaetochalasin A
CID 139583452
Periconiasin C
CID 139586067
18-oxo-19,20-dihydrophomacin C
CID 156581515
Phomacin D
CID 156582743
Phomacin F
CID 156582745
Flavichalasine H
CID 169492088

Frequently Asked Questions

What is the IUPAC name of (1S,9Z,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?
The IUPAC name of (1S,9Z,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 162937882) is (1S,9Z,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.
What is the SMILES notation for (1S,9Z,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?
The canonical SMILES for (1S,9Z,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 is CC1=C[C@@H]2/C=C(/C)CCCC(=O)CCC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C.
What is the InChIKey of (1S,9Z,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?
The InChIKey is YQEDSESCWJZLEZ-DQKQJASXSA-N. The full InChI is InChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h12-14,17-18,20,22H,6-11H2,1-5H3,(H,25,28)/b15-12-/t17-,18+,20+,22+,24-/m1/s1.
What are the key properties of (1S,9Z,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?
(1S,9Z,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 has a molecular weight of 385.55 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9Z,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 is sourced from PubChem (CID 162937882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).