(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

C25H39NO4 — CID 71694408

IUPAC(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
SMILESCOC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3/C=C(\C)CCCC1O
InChIInChI=1S/C25H39NO4/c1-14(2)10-19-23-17(5)16(4)12-18-11-15(3)8-7-9-20(27)21(30-6)13-22(28)25(18,23)24(29)26-19/h11-12,14,17-21,23,27H,7-10,13H2,1-6H3,(H,26,29)/b15-11+
InChIKeyBEHHXVQQPLISNN-RVDMUPIBSA-N
MW417.59 g/mol
LogP3.81
Rot. Bonds3

About (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

(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 (PubChem CID 71694408) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71694408
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name(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
SMILESCOC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3/C=C(\C)CCCC1O
InChIInChI=1S/C25H39NO4/c1-14(2)10-19-23-17(5)16(4)12-18-11-15(3)8-7-9-20(27)21(30-6)13-22(28)25(18,23)24(29)26-19/h11-12,14,17-21,23,27H,7-10,13H2,1-6H3,(H,26,29)/b15-11+
InChIKeyBEHHXVQQPLISNN-RVDMUPIBSA-N
XLogP3.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 53.81
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 (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 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
(12E)-7,7,12,16,17-pentamethyl-19-(2-methylpropyl)-6,8-dioxa-20-azatetracyclo[12.7.0.01,18.05,9]henicosa-12,15-diene-2,21-dione
CID 14286532
(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)-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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3/C=C(\C)CCCC1O.
What is the InChIKey of (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?
The InChIKey is BEHHXVQQPLISNN-RVDMUPIBSA-N. The full InChI is InChI=1S/C25H39NO4/c1-14(2)10-19-23-17(5)16(4)12-18-11-15(3)8-7-9-20(27)21(30-6)13-22(28)25(18,23)24(29)26-19/h11-12,14,17-21,23,27H,7-10,13H2,1-6H3,(H,26,29)/b15-11+.
What are the key properties of (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?
(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 has a molecular weight of 417.59 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71694408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).