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

C22H21Br3O2 — CID 11071773

IUPAC(1S,2R,3R,4S,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,16S,17R,18S,19S,20R)-1,4,17-tribromo-2,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane
SMILESCO[C@@]12[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@H]7[C@H]8[C@@H]([C@@H]9[C@H]1[C@@H]1[C@@H]3[C@H]5[C@@]3(OC)[C@@H]1[C@]9(Br)[C@@H]8[C@@]63Br)[C@]2(Br)[C@H]74
InChIInChI=1S/C22H21Br3O2/c1-26-21-11-3-4-10-5-7-13(19(21,24)9(3)5)15-14(21)8-6(11)12(4)22(27-2)17(8)18(15,23)16(7)20(10,22)25/h3-17H,1-2H3/t3-,4+,5-,6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18+,19+,20-,21-,22+/m0/s1
InChIKeyCUPKNCPDXPNAGQ-NWXIWOFLSA-N
MW557.12 g/mol
LogP3.55
Rot. Bonds2

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

(1S,2R,3R,4S,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,16S,17R,18S,19S,20R)-1,4,17-tribromo-2,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane (PubChem CID 11071773) has the molecular formula C22H21Br3O2 and a molecular weight of 557.12 g/mol. Its IUPAC name is (1S,2R,3R,4S,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,16S,17R,18S,19S,20R)-1,4,17-tribromo-2,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane.

Molecular Properties

Compound Name(1S,2R,3R,4S,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,16S,17R,18S,19S,20R)-1,4,17-tribromo-2,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane
PubChem CID11071773
Molecular FormulaC22H21Br3O2
Molecular Weight557.12 g/mol
Exact Mass553.91
IUPAC Name(1S,2R,3R,4S,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,16S,17R,18S,19S,20R)-1,4,17-tribromo-2,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane
SMILESCO[C@@]12[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@H]7[C@H]8[C@@H]([C@@H]9[C@H]1[C@@H]1[C@@H]3[C@H]5[C@@]3(OC)[C@@H]1[C@]9(Br)[C@@H]8[C@@]63Br)[C@]2(Br)[C@H]74
InChIInChI=1S/C22H21Br3O2/c1-26-21-11-3-4-10-5-7-13(19(21,24)9(3)5)15-14(21)8-6(11)12(4)22(27-2)17(8)18(15,23)16(7)20(10,22)25/h3-17H,1-2H3/t3-,4+,5-,6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18+,19+,20-,21-,22+/m0/s1
InChIKeyCUPKNCPDXPNAGQ-NWXIWOFLSA-N
XLogP3.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.12
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4S,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,16S,17R,18S,19S,20R)-1,4,17-tribromo-2,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane 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,3R,4S,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,16S,17R,18S,19S,20R)-1,4,17-tribromo-2,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane?
The IUPAC name of (1S,2R,3R,4S,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,16S,17R,18S,19S,20R)-1,4,17-tribromo-2,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane (CID 11071773) is (1S,2R,3R,4S,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,16S,17R,18S,19S,20R)-1,4,17-tribromo-2,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane.
What is the SMILES notation for (1S,2R,3R,4S,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,16S,17R,18S,19S,20R)-1,4,17-tribromo-2,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane?
The canonical SMILES for (1S,2R,3R,4S,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,16S,17R,18S,19S,20R)-1,4,17-tribromo-2,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane is CO[C@@]12[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@H]7[C@H]8[C@@H]([C@@H]9[C@H]1[C@@H]1[C@@H]3[C@H]5[C@@]3(OC)[C@@H]1[C@]9(Br)[C@@H]8[C@@]63Br)[C@]2(Br)[C@H]74.
What is the InChIKey of (1S,2R,3R,4S,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,16S,17R,18S,19S,20R)-1,4,17-tribromo-2,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane?
The InChIKey is CUPKNCPDXPNAGQ-NWXIWOFLSA-N. The full InChI is InChI=1S/C22H21Br3O2/c1-26-21-11-3-4-10-5-7-13(19(21,24)9(3)5)15-14(21)8-6(11)12(4)22(27-2)17(8)18(15,23)16(7)20(10,22)25/h3-17H,1-2H3/t3-,4+,5-,6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18+,19+,20-,21-,22+/m0/s1.
What are the key properties of (1S,2R,3R,4S,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,16S,17R,18S,19S,20R)-1,4,17-tribromo-2,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane?
(1S,2R,3R,4S,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,16S,17R,18S,19S,20R)-1,4,17-tribromo-2,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane has a molecular weight of 557.12 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5S,6R,7S,8S,9R,10S,11R,12S,13S,14R,15S,16S,17R,18S,19S,20R)-1,4,17-tribromo-2,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane is sourced from PubChem (CID 11071773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).