(1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione

C25H39NO6 — CID 11396751

IUPAC(1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione
SMILESCOC1CC(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2C(C)=C(C)[C@H](O)[C@@H]3/C=C(\C)CCC(O)C1O
InChIInChI=1S/C25H39NO6/c1-12(2)9-17-21-14(4)15(5)22(29)16-10-13(3)7-8-18(27)23(30)19(32-6)11-20(28)25(16,21)24(31)26-17/h10,12,16-19,21-23,27,29-30H,7-9,11H2,1-6H3,(H,26,31)/b13-10+/t16-,17-,18?,19?,21-,22-,23?,25+/m0/s1
InChIKeySEJALNVFDONJGO-GXVMMTHKSA-N
MW449.59 g/mol
LogP1.90
Rot. Bonds3

About (1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione

(1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione (PubChem CID 11396751) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is (1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione.

Molecular Properties

Compound Name(1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione
PubChem CID11396751
Molecular FormulaC25H39NO6
Molecular Weight449.59 g/mol
Exact Mass449.28
IUPAC Name(1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione
SMILESCOC1CC(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2C(C)=C(C)[C@H](O)[C@@H]3/C=C(\C)CCC(O)C1O
InChIInChI=1S/C25H39NO6/c1-12(2)9-17-21-14(4)15(5)22(29)16-10-13(3)7-8-18(27)23(30)19(32-6)11-20(28)25(16,21)24(31)26-17/h10,12,16-19,21-23,27,29-30H,7-9,11H2,1-6H3,(H,26,31)/b13-10+/t16-,17-,18?,19?,21-,22-,23?,25+/m0/s1
InChIKeySEJALNVFDONJGO-GXVMMTHKSA-N
XLogP1.90
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione?
The IUPAC name of (1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione (CID 11396751) is (1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione.
What is the SMILES notation for (1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione?
The canonical SMILES for (1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione is COC1CC(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2C(C)=C(C)[C@H](O)[C@@H]3/C=C(\C)CCC(O)C1O.
What is the InChIKey of (1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione?
The InChIKey is SEJALNVFDONJGO-GXVMMTHKSA-N. The full InChI is InChI=1S/C25H39NO6/c1-12(2)9-17-21-14(4)15(5)22(29)16-10-13(3)7-8-18(27)23(30)19(32-6)11-20(28)25(16,21)24(31)26-17/h10,12,16-19,21-23,27,29-30H,7-9,11H2,1-6H3,(H,26,31)/b13-10+/t16-,17-,18?,19?,21-,22-,23?,25+/m0/s1.
What are the key properties of (1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione?
(1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione has a molecular weight of 449.59 g/mol, XLogP of 1.90, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione is sourced from PubChem (CID 11396751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).