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

C28H41NO5 — CID 156582745

IUPAC(1S,3R,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
SMILESCC(=O)C[C@@H]1CC(=O)C[C@@H](CO)CC(C)=C[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C1=O
InChIInChI=1S/C28H41NO5/c1-15(2)7-24-25-19(6)17(4)10-22-9-16(3)8-20(14-30)12-23(32)13-21(11-18(5)31)26(33)28(22,25)27(34)29-24/h9-10,15,19-22,24-25,30H,7-8,11-14H2,1-6H3,(H,29,34)/t19-,20+,21-,22+,24+,25+,28+/m1/s1
InChIKeyGMVDAFZVPNSPIF-FUNZBMDQSA-N
MW471.64 g/mol
LogP3.82
Rot. Bonds5

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

(1S,3R,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione (PubChem CID 156582745) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is (1S,3R,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione.

Molecular Properties

Compound Name(1S,3R,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
PubChem CID156582745
Molecular FormulaC28H41NO5
Molecular Weight471.64 g/mol
Exact Mass471.30
IUPAC Name(1S,3R,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
SMILESCC(=O)C[C@@H]1CC(=O)C[C@@H](CO)CC(C)=C[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C1=O
InChIInChI=1S/C28H41NO5/c1-15(2)7-24-25-19(6)17(4)10-22-9-16(3)8-20(14-30)12-23(32)13-21(11-18(5)31)26(33)28(22,25)27(34)29-24/h9-10,15,19-22,24-25,30H,7-8,11-14H2,1-6H3,(H,29,34)/t19-,20+,21-,22+,24+,25+,28+/m1/s1
InChIKeyGMVDAFZVPNSPIF-FUNZBMDQSA-N
XLogP3.82
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 53.82
H-Bond Donors ≤ 52
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,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione 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,3R,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione?
The IUPAC name of (1S,3R,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione (CID 156582745) is (1S,3R,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione.
What is the SMILES notation for (1S,3R,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione?
The canonical SMILES for (1S,3R,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione is CC(=O)C[C@@H]1CC(=O)C[C@@H](CO)CC(C)=C[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C1=O.
What is the InChIKey of (1S,3R,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione?
The InChIKey is GMVDAFZVPNSPIF-FUNZBMDQSA-N. The full InChI is InChI=1S/C28H41NO5/c1-15(2)7-24-25-19(6)17(4)10-22-9-16(3)8-20(14-30)12-23(32)13-21(11-18(5)31)26(33)28(22,25)27(34)29-24/h9-10,15,19-22,24-25,30H,7-8,11-14H2,1-6H3,(H,29,34)/t19-,20+,21-,22+,24+,25+,28+/m1/s1.
What are the key properties of (1S,3R,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione?
(1S,3R,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione has a molecular weight of 471.64 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,11S,14S,15R,16S)-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione is sourced from PubChem (CID 156582745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).