[(1S,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate

C22H19Br3O3 — CID 11135559

IUPAC[(1S,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate
SMILESCC(=O)O[C@@]12[C@H]3[C@@H]4[C@H]5[C@@H]1[C@H]1[C@@H]6[C@@H]7[C@@H]8[C@H]9[C@@H]([C@H]3[C@@H]8[C@@]62Br)[C@@H]4[C@@]2(O)[C@@H]5[C@]1(Br)[C@@H]7[C@@]92Br
InChIInChI=1S/C22H19Br3O3/c1-2(26)28-22-12-4-3-10-5-7-13(19(22,24)9(4)5)15-14(22)8-6(12)11(3)21(27)17(8)18(15,23)16(7)20(10,21)25/h3-17,27H,1H3/t3-,4+,5+,6-,7+,8+,9+,10-,11+,12-,13+,14-,15-,16-,17+,18-,19-,20+,21-,22+/m1/s1
InChIKeyORYHMESCQUEENJ-KNXYJNSPSA-N
MW571.10 g/mol
LogP2.81
Rot. Bonds1

About [(1S,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate

[(1S,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate (PubChem CID 11135559) has the molecular formula C22H19Br3O3 and a molecular weight of 571.10 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate
PubChem CID11135559
Molecular FormulaC22H19Br3O3
Molecular Weight571.10 g/mol
Exact Mass567.89
IUPAC Name[(1S,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate
SMILESCC(=O)O[C@@]12[C@H]3[C@@H]4[C@H]5[C@@H]1[C@H]1[C@@H]6[C@@H]7[C@@H]8[C@H]9[C@@H]([C@H]3[C@@H]8[C@@]62Br)[C@@H]4[C@@]2(O)[C@@H]5[C@]1(Br)[C@@H]7[C@@]92Br
InChIInChI=1S/C22H19Br3O3/c1-2(26)28-22-12-4-3-10-5-7-13(19(22,24)9(4)5)15-14(22)8-6(12)11(3)21(27)17(8)18(15,23)16(7)20(10,21)25/h3-17,27H,1H3/t3-,4+,5+,6-,7+,8+,9+,10-,11+,12-,13+,14-,15-,16-,17+,18-,19-,20+,21-,22+/m1/s1
InChIKeyORYHMESCQUEENJ-KNXYJNSPSA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.10
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] 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,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate?
The IUPAC name of [(1S,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate (CID 11135559) is [(1S,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate.
What is the SMILES notation for [(1S,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate?
The canonical SMILES for [(1S,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate is CC(=O)O[C@@]12[C@H]3[C@@H]4[C@H]5[C@@H]1[C@H]1[C@@H]6[C@@H]7[C@@H]8[C@H]9[C@@H]([C@H]3[C@@H]8[C@@]62Br)[C@@H]4[C@@]2(O)[C@@H]5[C@]1(Br)[C@@H]7[C@@]92Br.
What is the InChIKey of [(1S,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate?
The InChIKey is ORYHMESCQUEENJ-KNXYJNSPSA-N. The full InChI is InChI=1S/C22H19Br3O3/c1-2(26)28-22-12-4-3-10-5-7-13(19(22,24)9(4)5)15-14(22)8-6(12)11(3)21(27)17(8)18(15,23)16(7)20(10,21)25/h3-17,27H,1H3/t3-,4+,5+,6-,7+,8+,9+,10-,11+,12-,13+,14-,15-,16-,17+,18-,19-,20+,21-,22+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate?
[(1S,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate has a molecular weight of 571.10 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5S,6R,7S,8R,9S,10R,11S,12R,13R,14S,15R,16S,17R,18R,19S,20R)-2,5,16-tribromo-17-hydroxy-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl] acetate is sourced from PubChem (CID 11135559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).