(1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione

C25H37NO4 — CID 139585256

IUPAC(1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
SMILESCC1=C[C@@H]2/C=C(/C)C[C@H](CO)C[C@H](O)/C=C\C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C25H37NO4/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)25(19,23)24(30)26-21/h6-7,10-11,14,17-21,23,27-28H,8-9,12-13H2,1-5H3,(H,26,30)/b7-6-,15-10-/t17-,18+,19+,20-,21+,23+,25-/m1/s1
InChIKeyAQAFUDMWTUOKSI-KIBYDTFYSA-N
MW415.57 g/mol
LogP3.18
Rot. Bonds3

About (1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione

(1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione (PubChem CID 139585256) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is (1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione.

Molecular Properties

Compound Name(1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
PubChem CID139585256
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name(1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
SMILESCC1=C[C@@H]2/C=C(/C)C[C@H](CO)C[C@H](O)/C=C\C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C25H37NO4/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)25(19,23)24(30)26-21/h6-7,10-11,14,17-21,23,27-28H,8-9,12-13H2,1-5H3,(H,26,30)/b7-6-,15-10-/t17-,18+,19+,20-,21+,23+,25-/m1/s1
InChIKeyAQAFUDMWTUOKSI-KIBYDTFYSA-N
XLogP3.18
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 53.18
H-Bond Donors ≤ 53
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 (1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione with MolForge

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Related Compounds

Unii-R55SU7FW27
CID 10762685
(3E,9E)-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 14286542
Aspochalasin D
CID 20839478
(1S,3E,5R,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 44575564
NCGC00380732-01_C24H35NO4_1H-Cycloundec[d]isoindole-1,15(2H)-dione, 3,3a,4,6a,9,10,11,12-octahydro-11,12-dihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-, (7E,13E)-
CID 16196975
Aspochalasinol A
CID 139590064
Aspochalasinol B
CID 139590065
Aspochalasinol C
CID 139590066
Aspochalasinol D
CID 139590067
Aspochalasin G
CID 9929934
Aspochalasin Z
CID 101363439
(3S,13E,17R,18S,19E,(-))-17,18-Dihydroxy-14-methyl-3-(2-methylpropyl)-10-nor(11)cytochalasa-6,13,19-triene-1,21-dione
CID 10318883

Frequently Asked Questions

What is the IUPAC name of (1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione?
The IUPAC name of (1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione (CID 139585256) is (1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione.
What is the SMILES notation for (1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione?
The canonical SMILES for (1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione is CC1=C[C@@H]2/C=C(/C)C[C@H](CO)C[C@H](O)/C=C\C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C.
What is the InChIKey of (1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione?
The InChIKey is AQAFUDMWTUOKSI-KIBYDTFYSA-N. The full InChI is InChI=1S/C25H37NO4/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)25(19,23)24(30)26-21/h6-7,10-11,14,17-21,23,27-28H,8-9,12-13H2,1-5H3,(H,26,30)/b7-6-,15-10-/t17-,18+,19+,20-,21+,23+,25-/m1/s1.
What are the key properties of (1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione?
(1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione has a molecular weight of 415.57 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,5S,7S,9Z,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione is sourced from PubChem (CID 139585256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).