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

C24H35NO5 — CID 139590064

IUPAC(1S,5S,9E,11S,14S,15R,16S)-5-hydroxy-13-(hydroxymethyl)-9,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione
SMILESC/C1=C\[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@]32C(=O)CC[C@H](O)C(=O)CC1
InChIInChI=1S/C24H35NO5/c1-13(2)9-18-22-15(4)16(12-26)11-17-10-14(3)5-6-19(27)20(28)7-8-21(29)24(17,22)23(30)25-18/h10-11,13,15,17-18,20,22,26,28H,5-9,12H2,1-4H3,(H,25,30)/b14-10+/t15-,17+,18+,20+,22+,24-/m1/s1
InChIKeyWXSOPQHIBDVTDR-XGLUMBLOSA-N
MW417.55 g/mol
LogP2.34
Rot. Bonds3

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

(1S,5S,9E,11S,14S,15R,16S)-5-hydroxy-13-(hydroxymethyl)-9,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione (PubChem CID 139590064) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is (1S,5S,9E,11S,14S,15R,16S)-5-hydroxy-13-(hydroxymethyl)-9,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione.

Molecular Properties

Compound Name(1S,5S,9E,11S,14S,15R,16S)-5-hydroxy-13-(hydroxymethyl)-9,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione
PubChem CID139590064
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Name(1S,5S,9E,11S,14S,15R,16S)-5-hydroxy-13-(hydroxymethyl)-9,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione
SMILESC/C1=C\[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@]32C(=O)CC[C@H](O)C(=O)CC1
InChIInChI=1S/C24H35NO5/c1-13(2)9-18-22-15(4)16(12-26)11-17-10-14(3)5-6-19(27)20(28)7-8-21(29)24(17,22)23(30)25-18/h10-11,13,15,17-18,20,22,26,28H,5-9,12H2,1-4H3,(H,25,30)/b14-10+/t15-,17+,18+,20+,22+,24-/m1/s1
InChIKeyWXSOPQHIBDVTDR-XGLUMBLOSA-N
XLogP2.34
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5S,9E,11S,14S,15R,16S)-5-hydroxy-13-(hydroxymethyl)-9,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-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
(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
(1S,9E,11S,14S,15R,16S)-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 162674352
Aspochalasin E
CID 44575566
Aspochalasin L
CID 11396751
(9E)-5-Hydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
CID 71694408
Aspochalasinol B
CID 139590065
Aspochalasinol C
CID 139590066
Aspochalasinol D
CID 139590067
(1S,4S,5S,6S,9E,11S,14S,15R,16S)-4,6-dihydroxy-5-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
CID 44575563

Frequently Asked Questions

What is the IUPAC name of (1S,5S,9E,11S,14S,15R,16S)-5-hydroxy-13-(hydroxymethyl)-9,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione?
The IUPAC name of (1S,5S,9E,11S,14S,15R,16S)-5-hydroxy-13-(hydroxymethyl)-9,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione (CID 139590064) is (1S,5S,9E,11S,14S,15R,16S)-5-hydroxy-13-(hydroxymethyl)-9,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione.
What is the SMILES notation for (1S,5S,9E,11S,14S,15R,16S)-5-hydroxy-13-(hydroxymethyl)-9,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione?
The canonical SMILES for (1S,5S,9E,11S,14S,15R,16S)-5-hydroxy-13-(hydroxymethyl)-9,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione is C/C1=C\[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@]32C(=O)CC[C@H](O)C(=O)CC1.
What is the InChIKey of (1S,5S,9E,11S,14S,15R,16S)-5-hydroxy-13-(hydroxymethyl)-9,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione?
The InChIKey is WXSOPQHIBDVTDR-XGLUMBLOSA-N. The full InChI is InChI=1S/C24H35NO5/c1-13(2)9-18-22-15(4)16(12-26)11-17-10-14(3)5-6-19(27)20(28)7-8-21(29)24(17,22)23(30)25-18/h10-11,13,15,17-18,20,22,26,28H,5-9,12H2,1-4H3,(H,25,30)/b14-10+/t15-,17+,18+,20+,22+,24-/m1/s1.
What are the key properties of (1S,5S,9E,11S,14S,15R,16S)-5-hydroxy-13-(hydroxymethyl)-9,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione?
(1S,5S,9E,11S,14S,15R,16S)-5-hydroxy-13-(hydroxymethyl)-9,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione has a molecular weight of 417.55 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,9E,11S,14S,15R,16S)-5-hydroxy-13-(hydroxymethyl)-9,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione is sourced from PubChem (CID 139590064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).