(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

C24H35NO5 — CID 169492094

IUPAC(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
SMILESCC1=C[C@@H]2/C=C(\C)CC[C@@H](O)C(=O)C[C@@H](O)C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C24H35NO5/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)19(27)11-20(28)22(29)24(16,21)23(30)25-17/h9-10,12,15-18,20-21,26,28H,6-8,11H2,1-5H3,(H,25,30)/b13-9+/t15-,16+,17+,18-,20-,21+,24+/m1/s1
InChIKeyITQFFFOEIKHLRT-DNUZBYMVSA-N
MW417.55 g/mol
LogP2.34
Rot. Bonds2

About (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

(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 (PubChem CID 169492094) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169492094
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Name(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
SMILESCC1=C[C@@H]2/C=C(\C)CC[C@@H](O)C(=O)C[C@@H](O)C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C24H35NO5/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)19(27)11-20(28)22(29)24(16,21)23(30)25-17/h9-10,12,15-18,20-21,26,28H,6-8,11H2,1-5H3,(H,25,30)/b13-9+/t15-,16+,17+,18-,20-,21+,24+/m1/s1
InChIKeyITQFFFOEIKHLRT-DNUZBYMVSA-N
XLogP2.34
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.34
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,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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(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,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
17,23,25-trihydroxy-24-methoxy-9,10,14,22-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaene-3,5,18-trione
CID 139585792

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C[C@@H]2/C=C(\C)CC[C@@H](O)C(=O)C[C@@H](O)C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is ITQFFFOEIKHLRT-DNUZBYMVSA-N. The full InChI is InChI=1S/C24H35NO5/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)19(27)11-20(28)22(29)24(16,21)23(30)25-17/h9-10,12,15-18,20-21,26,28H,6-8,11H2,1-5H3,(H,25,30)/b13-9+/t15-,16+,17+,18-,20-,21+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.55 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169492094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).