[(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate

C22H26O9 — CID 11362535

IUPAC[(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2[C@H](O)[C@@]1(O)C2=C(CC[C@]31C)C(=O)OC2
InChIInChI=1S/C22H26O9/c1-8(2)19-14(29-19)15-22(31-15)18(4)6-5-10-11(7-27-16(10)25)20(18,26)12(24)13-21(22,30-13)17(19)28-9(3)23/h8,12-15,17,24,26H,5-7H2,1-4H3/t12-,13-,14-,15-,17+,18-,19-,20-,21+,22+/m0/s1
InChIKeyKKAVFOPTLCSVRM-JUNIOXMZSA-N
MW434.44 g/mol
LogP-0.24
Rot. Bonds2

About [(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate

[(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate (PubChem CID 11362535) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is [(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate
PubChem CID11362535
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name[(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2[C@H](O)[C@@]1(O)C2=C(CC[C@]31C)C(=O)OC2
InChIInChI=1S/C22H26O9/c1-8(2)19-14(29-19)15-22(31-15)18(4)6-5-10-11(7-27-16(10)25)20(18,26)12(24)13-21(22,30-13)17(19)28-9(3)23/h8,12-15,17,24,26H,5-7H2,1-4H3/t12-,13-,14-,15-,17+,18-,19-,20-,21+,22+/m0/s1
InChIKeyKKAVFOPTLCSVRM-JUNIOXMZSA-N
XLogP-0.24
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate?
The IUPAC name of [(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate (CID 11362535) is [(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate.
What is the SMILES notation for [(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate?
The canonical SMILES for [(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate is CC(=O)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2[C@H](O)[C@@]1(O)C2=C(CC[C@]31C)C(=O)OC2.
What is the InChIKey of [(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate?
The InChIKey is KKAVFOPTLCSVRM-JUNIOXMZSA-N. The full InChI is InChI=1S/C22H26O9/c1-8(2)19-14(29-19)15-22(31-15)18(4)6-5-10-11(7-27-16(10)25)20(18,26)12(24)13-21(22,30-13)17(19)28-9(3)23/h8,12-15,17,24,26H,5-7H2,1-4H3/t12-,13-,14-,15-,17+,18-,19-,20-,21+,22+/m0/s1.
What are the key properties of [(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate?
[(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate has a molecular weight of 434.44 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate is sourced from PubChem (CID 11362535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).