[(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate

C26H37NO5 — CID 11442137

IUPAC[(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/C(=O)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)CCC1
InChIInChI=1S/C26H37NO5/c1-15(2)12-22-24-18(5)17(4)14-20-13-16(3)8-7-9-21(31-19(6)28)10-11-23(29)32-26(20,24)25(30)27-22/h10-11,13-15,18,20-22,24H,7-9,12H2,1-6H3,(H,27,30)/b11-10+,16-13+/t18-,20-,21-,22-,24-,26+/m0/s1
InChIKeyXBXVJKZNHUAOQX-WFTHFYSJSA-N
MW443.58 g/mol
LogP4.26
Rot. Bonds3

About [(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate

[(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate (PubChem CID 11442137) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is [(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate.

Molecular Properties

Compound Name[(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate
PubChem CID11442137
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name[(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/C(=O)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)CCC1
InChIInChI=1S/C26H37NO5/c1-15(2)12-22-24-18(5)17(4)14-20-13-16(3)8-7-9-21(31-19(6)28)10-11-23(29)32-26(20,24)25(30)27-22/h10-11,13-15,18,20-22,24H,7-9,12H2,1-6H3,(H,27,30)/b11-10+,16-13+/t18-,20-,21-,22-,24-,26+/m0/s1
InChIKeyXBXVJKZNHUAOQX-WFTHFYSJSA-N
XLogP4.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Aspochalasin I
CID 21576438
Aspochalasin F
CID 9843887
(4E,10E)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
CID 10136742
Aspochalasin J
CID 21576439
(2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid
CID 162650838
(4E,10E)-6-hydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
CID 10222695
Phomacin B
CID 10622584
Phomacin A
CID 10694005
6-Hydroxy-8-(hydroxymethyl)-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
CID 73709610
(1S,4Z,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
CID 139583184
Trichalasin E
CID 139584619
(1S,4Z,6S,8S,10Z,12S,15S,16S,17S)-6-hydroxy-8-(hydroxymethyl)-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
CID 139585348

Frequently Asked Questions

What is the IUPAC name of [(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate?
The IUPAC name of [(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate (CID 11442137) is [(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate.
What is the SMILES notation for [(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate?
The canonical SMILES for [(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate is CC(=O)O[C@@H]1/C=C/C(=O)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)CCC1.
What is the InChIKey of [(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate?
The InChIKey is XBXVJKZNHUAOQX-WFTHFYSJSA-N. The full InChI is InChI=1S/C26H37NO5/c1-15(2)12-22-24-18(5)17(4)14-20-13-16(3)8-7-9-21(31-19(6)28)10-11-23(29)32-26(20,24)25(30)27-22/h10-11,13-15,18,20-22,24H,7-9,12H2,1-6H3,(H,27,30)/b11-10+,16-13+/t18-,20-,21-,22-,24-,26+/m0/s1.
What are the key properties of [(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate?
[(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate has a molecular weight of 443.58 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4E,6S,10E,12S,15R,16S,17S)-10,14,15-trimethyl-17-(2-methylpropyl)-3,19-dioxo-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-trien-6-yl] acetate is sourced from PubChem (CID 11442137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).