(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

C25H39NO5 — CID 44575563

IUPAC(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
SMILESCO[C@H]1[C@@H](O)CC/C(C)=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@]32C(=O)C[C@@H]1O
InChIInChI=1S/C25H39NO5/c1-13(2)9-18-22-16(5)15(4)11-17-10-14(3)7-8-19(27)23(31-6)20(28)12-21(29)25(17,22)24(30)26-18/h10-11,13,16-20,22-23,27-28H,7-9,12H2,1-6H3,(H,26,30)/b14-10+/t16-,17+,18+,19+,20+,22+,23+,25-/m1/s1
InChIKeyVDFBOYQHOXIVOC-LJICDNDHSA-N
MW433.59 g/mol
LogP2.78
Rot. Bonds3

About (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

(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 (PubChem CID 44575563) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44575563
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name(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
SMILESCO[C@H]1[C@@H](O)CC/C(C)=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@]32C(=O)C[C@@H]1O
InChIInChI=1S/C25H39NO5/c1-13(2)9-18-22-16(5)15(4)11-17-10-14(3)7-8-19(27)23(31-6)20(28)12-21(29)25(17,22)24(30)26-18/h10-11,13,16-20,22-23,27-28H,7-9,12H2,1-6H3,(H,26,30)/b14-10+/t16-,17+,18+,19+,20+,22+,23+,25-/m1/s1
InChIKeyVDFBOYQHOXIVOC-LJICDNDHSA-N
XLogP2.78
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 52.78
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,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 with MolForge

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Related Compounds

(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
(9E)-4-Methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
CID 75536031
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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1[C@@H](O)CC/C(C)=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@]32C(=O)C[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is VDFBOYQHOXIVOC-LJICDNDHSA-N. The full InChI is InChI=1S/C25H39NO5/c1-13(2)9-18-22-16(5)15(4)11-17-10-14(3)7-8-19(27)23(31-6)20(28)12-21(29)25(17,22)24(30)26-18/h10-11,13,16-20,22-23,27-28H,7-9,12H2,1-6H3,(H,26,30)/b14-10+/t16-,17+,18+,19+,20+,22+,23+,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.59 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44575563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).