[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate

C24H26O5 — CID 154963978

IUPAC[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC1=CC[C@@]2(O)[C@@H]3CCC[C@@]24c2c(ccc(OC)c2O[C@@H]14)C3
InChIInChI=1S/C24H26O5/c1-3-4-5-8-19(25)28-18-11-13-24(26)16-7-6-12-23(24)20-15(14-16)9-10-17(27-2)21(20)29-22(18)23/h3-5,8-11,16,22,26H,6-7,12-14H2,1-2H3/b4-3+,8-5+/t16-,22+,23+,24-/m1/s1
InChIKeyMIEPEHXPBRVWDI-WJVYWAMZSA-N
MW394.47 g/mol
LogP3.74
Rot. Bonds4

About [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate

[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 154963978) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate
PubChem CID154963978
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC1=CC[C@@]2(O)[C@@H]3CCC[C@@]24c2c(ccc(OC)c2O[C@@H]14)C3
InChIInChI=1S/C24H26O5/c1-3-4-5-8-19(25)28-18-11-13-24(26)16-7-6-12-23(24)20-15(14-16)9-10-17(27-2)21(20)29-22(18)23/h3-5,8-11,16,22,26H,6-7,12-14H2,1-2H3/b4-3+,8-5+/t16-,22+,23+,24-/m1/s1
InChIKeyMIEPEHXPBRVWDI-WJVYWAMZSA-N
XLogP3.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate with MolForge

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Related Compounds

(2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid
CID 129183756
[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate
CID 129210857
[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate
CID 129211451
[(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-aminopropanoate
CID 129211228
[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate
CID 129183468
(2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid
CID 129184571
(2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid
CID 129183497
4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobut-2-enoic acid
CID 90751781
1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate
CID 129184093
[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate
CID 129183913
(2R)-2-[(2S,6S)-6-carboxy-6-hydroxy-2-[2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxoethyl]-4-oxohexanoyl]oxybutanedioic acid
CID 129184596
4-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 1-O-(2-methylpropyl) (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxybutanedioate
CID 129211024

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate (CID 154963978) is [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OC1=CC[C@@]2(O)[C@@H]3CCC[C@@]24c2c(ccc(OC)c2O[C@@H]14)C3.
What is the InChIKey of [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is MIEPEHXPBRVWDI-WJVYWAMZSA-N. The full InChI is InChI=1S/C24H26O5/c1-3-4-5-8-19(25)28-18-11-13-24(26)16-7-6-12-23(24)20-15(14-16)9-10-17(27-2)21(20)29-22(18)23/h3-5,8-11,16,22,26H,6-7,12-14H2,1-2H3/b4-3+,8-5+/t16-,22+,23+,24-/m1/s1.
What are the key properties of [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate?
[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 394.47 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 154963978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).