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

C24H37NO3 — CID 169492088

IUPAC(1S,6S,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
SMILESCC1=C[C@@H]2/C=C(\C)CC[C@@H](O)CCCC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C24H37NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)9-10-19(26)7-6-8-21(27)24(18,22)23(28)25-20/h12-14,17-20,22,26H,6-11H2,1-5H3,(H,25,28)/b15-12+/t17-,18+,19+,20+,22+,24-/m1/s1
InChIKeyNIEDFZZUOAIQKN-IESOGHJDSA-N
MW387.56 g/mol
LogP4.19
Rot. Bonds2

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

(1S,6S,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione (PubChem CID 169492088) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is (1S,6S,9E,11S,14S,15R,16S)-6-hydroxy-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,6S,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
PubChem CID169492088
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC Name(1S,6S,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
SMILESCC1=C[C@@H]2/C=C(\C)CC[C@@H](O)CCCC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C24H37NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)9-10-19(26)7-6-8-21(27)24(18,22)23(28)25-20/h12-14,17-20,22,26H,6-11H2,1-5H3,(H,25,28)/b15-12+/t17-,18+,19+,20+,22+,24-/m1/s1
InChIKeyNIEDFZZUOAIQKN-IESOGHJDSA-N
XLogP4.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,6S,9E,11S,14S,15R,16S)-6-hydroxy-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

Unii-R55SU7FW27
CID 10762685
(9E)-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 9931899
(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
(9E)-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 23846520
CID 75368801
CID 75368801
Aspochalasinol A
CID 139590064
Aspochalasinol B
CID 139590065
Aspochalasinol C
CID 139590066
Aspochalasinol D
CID 139590067

Frequently Asked Questions

What is the IUPAC name of (1S,6S,9E,11S,14S,15R,16S)-6-hydroxy-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,6S,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione (CID 169492088) is (1S,6S,9E,11S,14S,15R,16S)-6-hydroxy-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,6S,9E,11S,14S,15R,16S)-6-hydroxy-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,6S,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione is CC1=C[C@@H]2/C=C(\C)CC[C@@H](O)CCCC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C.
What is the InChIKey of (1S,6S,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione?
The InChIKey is NIEDFZZUOAIQKN-IESOGHJDSA-N. The full InChI is InChI=1S/C24H37NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)9-10-19(26)7-6-8-21(27)24(18,22)23(28)25-20/h12-14,17-20,22,26H,6-11H2,1-5H3,(H,25,28)/b15-12+/t17-,18+,19+,20+,22+,24-/m1/s1.
What are the key properties of (1S,6S,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione?
(1S,6S,9E,11S,14S,15R,16S)-6-hydroxy-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 387.56 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9E,11S,14S,15R,16S)-6-hydroxy-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 169492088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).