(1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione

C22H24O8 — CID 166441331

IUPAC(1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione
SMILESCC(=O)[C@H]1CC2=C(C(=O)OC(C)(C)O2)[C@@H]2C(=O)[C@H]3[C@H]4C(=C[C@@H]21)C(=O)O[C@H]4C[C@@]3(C)O
InChIInChI=1S/C22H24O8/c1-8(23)9-6-12-16(20(26)30-21(2,3)29-12)15-10(9)5-11-14-13(28-19(11)25)7-22(4,27)17(14)18(15)24/h5,9-10,13-15,17,27H,6-7H2,1-4H3/t9-,10-,13+,14+,15-,17-,22-/m1/s1
InChIKeyFMHDLUISXUXNKZ-AMOZIROVSA-N
MW416.43 g/mol
LogP1.21
Rot. Bonds1

About (1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione

(1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione (PubChem CID 166441331) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is (1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione.

Molecular Properties

Compound Name(1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione
PubChem CID166441331
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name(1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione
SMILESCC(=O)[C@H]1CC2=C(C(=O)OC(C)(C)O2)[C@@H]2C(=O)[C@H]3[C@H]4C(=C[C@@H]21)C(=O)O[C@H]4C[C@@]3(C)O
InChIInChI=1S/C22H24O8/c1-8(23)9-6-12-16(20(26)30-21(2,3)29-12)15-10(9)5-11-14-13(28-19(11)25)7-22(4,27)17(14)18(15)24/h5,9-10,13-15,17,27H,6-7H2,1-4H3/t9-,10-,13+,14+,15-,17-,22-/m1/s1
InChIKeyFMHDLUISXUXNKZ-AMOZIROVSA-N
XLogP1.21
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione?
The IUPAC name of (1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione (CID 166441331) is (1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione.
What is the SMILES notation for (1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione?
The canonical SMILES for (1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione is CC(=O)[C@H]1CC2=C(C(=O)OC(C)(C)O2)[C@@H]2C(=O)[C@H]3[C@H]4C(=C[C@@H]21)C(=O)O[C@H]4C[C@@]3(C)O.
What is the InChIKey of (1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione?
The InChIKey is FMHDLUISXUXNKZ-AMOZIROVSA-N. The full InChI is InChI=1S/C22H24O8/c1-8(23)9-6-12-16(20(26)30-21(2,3)29-12)15-10(9)5-11-14-13(28-19(11)25)7-22(4,27)17(14)18(15)24/h5,9-10,13-15,17,27H,6-7H2,1-4H3/t9-,10-,13+,14+,15-,17-,22-/m1/s1.
What are the key properties of (1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione?
(1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione has a molecular weight of 416.43 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,11S,12R,17S,19R,20S)-11-acetyl-19-hydroxy-7,7,19-trimethyl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione is sourced from PubChem (CID 166441331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).