(1R,4R,5R,9Z,11S,14S,15R,16R)-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 163096976

IUPAC(1R,4R,5R,9Z,11S,14S,15R,16R)-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
SMILESCO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]3/C=C(/C)CCC[C@H]1O
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-/t17-,18+,19-,20-,21-,23+,25+/m1/s1
InChIKeyBEHHXVQQPLISNN-RCRLTYSYSA-N
MW417.59 g/mol
LogP3.81
Rot. Bonds3

About (1R,4R,5R,9Z,11S,14S,15R,16R)-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

(1R,4R,5R,9Z,11S,14S,15R,16R)-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 163096976) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is (1R,4R,5R,9Z,11S,14S,15R,16R)-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(1R,4R,5R,9Z,11S,14S,15R,16R)-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 CID163096976
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name(1R,4R,5R,9Z,11S,14S,15R,16R)-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
SMILESCO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]3/C=C(/C)CCC[C@H]1O
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-/t17-,18+,19-,20-,21-,23+,25+/m1/s1
InChIKeyBEHHXVQQPLISNN-RCRLTYSYSA-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 (1R,4R,5R,9Z,11S,14S,15R,16R)-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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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,9Z,11S,14S,15R,16R)-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 (1R,4R,5R,9Z,11S,14S,15R,16R)-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 163096976) is (1R,4R,5R,9Z,11S,14S,15R,16R)-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 (1R,4R,5R,9Z,11S,14S,15R,16R)-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 (1R,4R,5R,9Z,11S,14S,15R,16R)-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 CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]3/C=C(/C)CCC[C@H]1O.
What is the InChIKey of (1R,4R,5R,9Z,11S,14S,15R,16R)-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-RCRLTYSYSA-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-/t17-,18+,19-,20-,21-,23+,25+/m1/s1.
What are the key properties of (1R,4R,5R,9Z,11S,14S,15R,16R)-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?
(1R,4R,5R,9Z,11S,14S,15R,16R)-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 (1R,4R,5R,9Z,11S,14S,15R,16R)-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 163096976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).