(2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid

C26H38O6 — CID 90644859

IUPAC(2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid
SMILESCC[C@@H](C)[C@H]1O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@@]2(O)[C@@H]3CC=C(C)C[C@H]3C=C(C)[C@H]2[C@]1(C)O
InChIInChI=1S/C26H38O6/c1-6-16(3)24-25(5,30)22-17(4)14-18-13-15(2)11-12-19(18)26(22,31)23(29)20(32-24)9-7-8-10-21(27)28/h7-11,14,16,18-20,22-24,29-31H,6,12-13H2,1-5H3,(H,27,28)/b9-7+,10-8+/t16-,18+,19-,20-,22+,23-,24-,25+,26-/m1/s1
InChIKeyWQAFDIKVNMLDOJ-VHAQSBPASA-N
MW446.58 g/mol
LogP3.39
Rot. Bonds5

About (2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid

(2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid (PubChem CID 90644859) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is (2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid
PubChem CID90644859
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name(2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid
SMILESCC[C@@H](C)[C@H]1O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@@]2(O)[C@@H]3CC=C(C)C[C@H]3C=C(C)[C@H]2[C@]1(C)O
InChIInChI=1S/C26H38O6/c1-6-16(3)24-25(5,30)22-17(4)14-18-13-15(2)11-12-19(18)26(22,31)23(29)20(32-24)9-7-8-10-21(27)28/h7-11,14,16,18-20,22-24,29-31H,6,12-13H2,1-5H3,(H,27,28)/b9-7+,10-8+/t16-,18+,19-,20-,22+,23-,24-,25+,26-/m1/s1
InChIKeyWQAFDIKVNMLDOJ-VHAQSBPASA-N
XLogP3.39
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid 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

Aurovertin B
CID 444853
Laulimalide
CID 6918457
Ustusolate A
CID 23843911
Aurovertin D
CID 154735154
Swinholide I
CID 44566238
[(1S,2R,7R,11R,12S)-2-[[(E)-5-hydroxy-3-methylpent-2-enoyl]oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6S,7R)-6,7-dihydroxyocta-2,4-dienoate
CID 73348246
Trichoverrin A
CID 73354304
(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 9848769
(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 10864370
(1R,3Z,7S,9E,11R,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11191216
[(E,1S)-1-[(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-12-yl]-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl] acetate
CID 44369766
[(1R,3S,7S,8R,10S,12S,15Z,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate
CID 44369846

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid (CID 90644859) is (2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid is CC[C@@H](C)[C@H]1O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@@]2(O)[C@@H]3CC=C(C)C[C@H]3C=C(C)[C@H]2[C@]1(C)O.
What is the InChIKey of (2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid?
The InChIKey is WQAFDIKVNMLDOJ-VHAQSBPASA-N. The full InChI is InChI=1S/C26H38O6/c1-6-16(3)24-25(5,30)22-17(4)14-18-13-15(2)11-12-19(18)26(22,31)23(29)20(32-24)9-7-8-10-21(27)28/h7-11,14,16,18-20,22-24,29-31H,6,12-13H2,1-5H3,(H,27,28)/b9-7+,10-8+/t16-,18+,19-,20-,22+,23-,24-,25+,26-/m1/s1.
What are the key properties of (2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid?
(2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid has a molecular weight of 446.58 g/mol, XLogP of 3.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1R,2R,4R,5S,5aS,7aS,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5,11b-trihydroxy-5,6,9-trimethyl-1,2,4,5a,7a,8,11,11a-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 90644859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).