(1S,4R,5S,6S,9E,11S,14R,15R,16S)-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

C25H39NO5 — CID 96577641

IUPAC(1S,4R,5S,6S,9E,11S,14R,15R,16S)-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
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)CC[C@H](O)[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(29)20(31-6)12-21(28)25(17,22)24(30)26-18/h10-11,13,16-20,22-23,27,29H,7-9,12H2,1-6H3,(H,26,30)/b14-10+/t16-,17-,18-,19-,20+,22-,23-,25+/m0/s1
InChIKeyVMCFTVWDHVWSOB-LPXYXJLTSA-N
MW433.59 g/mol
LogP2.78
Rot. Bonds3

About (1S,4R,5S,6S,9E,11S,14R,15R,16S)-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

(1S,4R,5S,6S,9E,11S,14R,15R,16S)-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 (PubChem CID 96577641) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is (1S,4R,5S,6S,9E,11S,14R,15R,16S)-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.

Molecular Properties

Compound Name(1S,4R,5S,6S,9E,11S,14R,15R,16S)-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
PubChem CID96577641
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name(1S,4R,5S,6S,9E,11S,14R,15R,16S)-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
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)CC[C@H](O)[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(29)20(31-6)12-21(28)25(17,22)24(30)26-18/h10-11,13,16-20,22-23,27,29H,7-9,12H2,1-6H3,(H,26,30)/b14-10+/t16-,17-,18-,19-,20+,22-,23-,25+/m0/s1
InChIKeyVMCFTVWDHVWSOB-LPXYXJLTSA-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,4R,5S,6S,9E,11S,14R,15R,16S)-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 with MolForge

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Related Compounds

(1R,9E,11S,14S,15R,16S)-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 177406865
(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
(1S,4R,5S,6S,9Z,11S,14S,15S,16R)-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 162906125
(1R,4S,5R,6R,9Z,11R,14R,15S,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 162906132
(1S,3E,5R,6S,9Z,11S,14R,15R,16R)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 162923315
(1S,3Z,5R,6S,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 101294919
(1S,3E,5S,6S,9E,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 20839478
(1R,3Z,5R,6R,9Z,11R,14R,15S,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 162923310
(1S,3R,6R,9E,11S,14S,15R,16S)-3,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
CID 169492094
(1R,3E,6R,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,18-trione
CID 177463253
(1S,3E,9E,11S,14S,15R,16S)-5-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 10762685
[(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate
CID 10743515

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6S,9E,11S,14R,15R,16S)-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?
The IUPAC name of (1S,4R,5S,6S,9E,11S,14R,15R,16S)-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 96577641) is (1S,4R,5S,6S,9E,11S,14R,15R,16S)-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.
What is the SMILES notation for (1S,4R,5S,6S,9E,11S,14R,15R,16S)-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?
The canonical SMILES for (1S,4R,5S,6S,9E,11S,14R,15R,16S)-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 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)CC[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,4R,5S,6S,9E,11S,14R,15R,16S)-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?
The InChIKey is VMCFTVWDHVWSOB-LPXYXJLTSA-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(29)20(31-6)12-21(28)25(17,22)24(30)26-18/h10-11,13,16-20,22-23,27,29H,7-9,12H2,1-6H3,(H,26,30)/b14-10+/t16-,17-,18-,19-,20+,22-,23-,25+/m0/s1.
What are the key properties of (1S,4R,5S,6S,9E,11S,14R,15R,16S)-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?
(1S,4R,5S,6S,9E,11S,14R,15R,16S)-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 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,4R,5S,6S,9E,11S,14R,15R,16S)-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 is sourced from PubChem (CID 96577641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).