(1S,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione

C25H37NO4 — CID 156582743

IUPAC(1S,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-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]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)CCC(=O)C[C@@H](CO)C1
InChIInChI=1S/C25H37NO4/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)25(19,23)24(30)26-21/h10-11,14,17-19,21,23,27H,6-9,12-13H2,1-5H3,(H,26,30)/t17-,18+,19+,21+,23+,25-/m1/s1
InChIKeyQTVNNEMBCMYHSR-CTPPTPPUSA-N
MW415.57 g/mol
LogP3.61
Rot. Bonds3

About (1S,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione

(1S,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione (PubChem CID 156582743) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is (1S,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-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,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
PubChem CID156582743
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name(1S,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-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]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)CCC(=O)C[C@@H](CO)C1
InChIInChI=1S/C25H37NO4/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)25(19,23)24(30)26-21/h10-11,14,17-19,21,23,27H,6-9,12-13H2,1-5H3,(H,26,30)/t17-,18+,19+,21+,23+,25-/m1/s1
InChIKeyQTVNNEMBCMYHSR-CTPPTPPUSA-N
XLogP3.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 53.61
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'}

Analyze (1S,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione with MolForge

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Related Compounds

Unii-R55SU7FW27
CID 10762685
(9E)-4,5,6-trihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
CID 9931899
(3E,9E)-5,6-Dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 14286542
Aspochalasin D
CID 20839478
(1S,3E,5R,6S,9E,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 44575564
NCGC00380732-01_C24H35NO4_1H-Cycloundec[d]isoindole-1,15(2H)-dione, 3,3a,4,6a,9,10,11,12-octahydro-11,12-dihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-, (7E,13E)-
CID 16196975
(9E)-5,6-Dihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
CID 23846520
CID 75368801
CID 75368801
Aspochalasinol A
CID 139590064
Aspochalasinol B
CID 139590065
Aspochalasinol C
CID 139590066
Aspochalasinol D
CID 139590067

Frequently Asked Questions

What is the IUPAC name of (1S,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-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,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione (CID 156582743) is (1S,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-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,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-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,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-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]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)CCC(=O)C[C@@H](CO)C1.
What is the InChIKey of (1S,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-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 QTVNNEMBCMYHSR-CTPPTPPUSA-N. The full InChI is InChI=1S/C25H37NO4/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)25(19,23)24(30)26-21/h10-11,14,17-19,21,23,27H,6-9,12-13H2,1-5H3,(H,26,30)/t17-,18+,19+,21+,23+,25-/m1/s1.
What are the key properties of (1S,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione?
(1S,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-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 415.57 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-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 156582743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).