(1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one

C20H24O11 — CID 163194506

IUPAC(1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one
SMILESCC(=O)[C@@H]1C(=O)O[C@]23C=C[C@@H]4C(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CO[C@H](O[C@@H]12)[C@@H]43
InChIInChI=1S/C20H24O11/c1-7(22)11-16-20(31-17(11)26)3-2-9-8(5-27-18(30-16)12(9)20)6-28-19-15(25)14(24)13(23)10(4-21)29-19/h2-3,5,9-16,18-19,21,23-25H,4,6H2,1H3/t9-,10-,11+,12-,13-,14+,15-,16+,18-,19-,20+/m1/s1
InChIKeyUNCJQTHDRJLHFL-TVRKKJECSA-N
MW440.40 g/mol
LogP-2.26
Rot. Bonds5

About (1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one

(1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one (PubChem CID 163194506) has the molecular formula C20H24O11 and a molecular weight of 440.40 g/mol. Its IUPAC name is (1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one.

Molecular Properties

Compound Name(1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one
PubChem CID163194506
Molecular FormulaC20H24O11
Molecular Weight440.40 g/mol
Exact Mass440.13
IUPAC Name(1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one
SMILESCC(=O)[C@@H]1C(=O)O[C@]23C=C[C@@H]4C(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CO[C@H](O[C@@H]12)[C@@H]43
InChIInChI=1S/C20H24O11/c1-7(22)11-16-20(31-17(11)26)3-2-9-8(5-27-18(30-16)12(9)20)6-28-19-15(25)14(24)13(23)10(4-21)29-19/h2-3,5,9-16,18-19,21,23-25H,4,6H2,1H3/t9-,10-,11+,12-,13-,14+,15-,16+,18-,19-,20+/m1/s1
InChIKeyUNCJQTHDRJLHFL-TVRKKJECSA-N
XLogP-2.26
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.40
LogP ≤ 5-2.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one?
The IUPAC name of (1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one (CID 163194506) is (1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one.
What is the SMILES notation for (1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one?
The canonical SMILES for (1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one is CC(=O)[C@@H]1C(=O)O[C@]23C=C[C@@H]4C(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CO[C@H](O[C@@H]12)[C@@H]43.
What is the InChIKey of (1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one?
The InChIKey is UNCJQTHDRJLHFL-TVRKKJECSA-N. The full InChI is InChI=1S/C20H24O11/c1-7(22)11-16-20(31-17(11)26)3-2-9-8(5-27-18(30-16)12(9)20)6-28-19-15(25)14(24)13(23)10(4-21)29-19/h2-3,5,9-16,18-19,21,23-25H,4,6H2,1H3/t9-,10-,11+,12-,13-,14+,15-,16+,18-,19-,20+/m1/s1.
What are the key properties of (1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one?
(1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one has a molecular weight of 440.40 g/mol, XLogP of -2.26, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one is sourced from PubChem (CID 163194506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).