(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide

C28H44FNO6 — CID 159668344

IUPAC(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
SMILESCC(=O)C[C@@H]1C[C@@](O)(CF)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]2C)O1
InChIInChI=1S/C28H44FNO6/c1-17(2)7-12-26(32)30-23-13-19(4)24(35-21(23)6)10-8-18(3)9-11-25-27(33)28(34,16-29)15-22(36-25)14-20(5)31/h7-9,11-12,17,19,21-25,27,33-34H,10,13-16H2,1-6H3,(H,30,32)/b11-9+,12-7-,18-8+/t19-,21+,22+,23+,24-,25+,27+,28+/m0/s1
InChIKeyUUXSMCPKZHSTJF-LTWJPPDYSA-N
MW509.66 g/mol
LogP3.59
Rot. Bonds10

About (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide

(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide (PubChem CID 159668344) has the molecular formula C28H44FNO6 and a molecular weight of 509.66 g/mol. Its IUPAC name is (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
PubChem CID159668344
Molecular FormulaC28H44FNO6
Molecular Weight509.66 g/mol
Exact Mass509.32
IUPAC Name(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
SMILESCC(=O)C[C@@H]1C[C@@](O)(CF)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]2C)O1
InChIInChI=1S/C28H44FNO6/c1-17(2)7-12-26(32)30-23-13-19(4)24(35-21(23)6)10-8-18(3)9-11-25-27(33)28(34,16-29)15-22(36-25)14-20(5)31/h7-9,11-12,17,19,21-25,27,33-34H,10,13-16H2,1-6H3,(H,30,32)/b11-9+,12-7-,18-8+/t19-,21+,22+,23+,24-,25+,27+,28+/m0/s1
InChIKeyUUXSMCPKZHSTJF-LTWJPPDYSA-N
XLogP3.59
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide with MolForge

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Related Compounds

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 90119849
methyl 2-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate
CID 90136716
Thailanstatin A
CID 71665768
Meayamycin
CID 16111971
(Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
CID 25025834
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 153313489
methyl 2-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(2-methylpropanoylamino)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate
CID 168294589
Thailanstatin B
CID 71665769
Thailanstatin C
CID 71665770
Spliceostatin B
CID 72696702
Thailanstatin D
CID 90123548
Spliceostatin D
CID 90123874

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?
The IUPAC name of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide (CID 159668344) is (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide.
What is the SMILES notation for (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?
The canonical SMILES for (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide is CC(=O)C[C@@H]1C[C@@](O)(CF)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]2C)O1.
What is the InChIKey of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?
The InChIKey is UUXSMCPKZHSTJF-LTWJPPDYSA-N. The full InChI is InChI=1S/C28H44FNO6/c1-17(2)7-12-26(32)30-23-13-19(4)24(35-21(23)6)10-8-18(3)9-11-25-27(33)28(34,16-29)15-22(36-25)14-20(5)31/h7-9,11-12,17,19,21-25,27,33-34H,10,13-16H2,1-6H3,(H,30,32)/b11-9+,12-7-,18-8+/t19-,21+,22+,23+,24-,25+,27+,28+/m0/s1.
What are the key properties of (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?
(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide has a molecular weight of 509.66 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(fluoromethyl)-3,4-dihydroxy-6-(2-oxopropyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide is sourced from PubChem (CID 159668344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).