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

C20H17Br3O2 — CID 11103412

IUPAC(1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18S,19R,20S)-8,11,16-tribromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol
SMILESO[C@@]12[C@@H]3[C@H]4[C@H]5[C@H]6[C@H]3[C@H]3[C@@H]1[C@H]1[C@@H]7[C@@H]8[C@@H]([C@H]4[C@@]72Br)[C@@H]5[C@]2(Br)[C@H]8[C@@]1(Br)[C@H]3[C@]62O
InChIInChI=1S/C20H17Br3O2/c21-16-13-11-5-3-7-1-2-8(3)18(23,14(5)16)20(25)10(2)4-6(15(16)20)12(13)19(24,9(1)4)17(7,11)22/h1-15,24-25H/t1-,2+,3-,4-,5-,6-,7-,8+,9+,10-,11-,12+,13+,14+,15-,16+,17+,18-,19-,20+/m0/s1
InChIKeyMNVJPZHFDDHPQM-HVPYYGPLSA-N
MW529.07 g/mol
LogP2.24
Rot. Bonds

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

(1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18S,19R,20S)-8,11,16-tribromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol (PubChem CID 11103412) has the molecular formula C20H17Br3O2 and a molecular weight of 529.07 g/mol. Its IUPAC name is (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18S,19R,20S)-8,11,16-tribromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol.

Molecular Properties

Compound Name(1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18S,19R,20S)-8,11,16-tribromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol
PubChem CID11103412
Molecular FormulaC20H17Br3O2
Molecular Weight529.07 g/mol
Exact Mass525.88
IUPAC Name(1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18S,19R,20S)-8,11,16-tribromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol
SMILESO[C@@]12[C@@H]3[C@H]4[C@H]5[C@H]6[C@H]3[C@H]3[C@@H]1[C@H]1[C@@H]7[C@@H]8[C@@H]([C@H]4[C@@]72Br)[C@@H]5[C@]2(Br)[C@H]8[C@@]1(Br)[C@H]3[C@]62O
InChIInChI=1S/C20H17Br3O2/c21-16-13-11-5-3-7-1-2-8(3)18(23,14(5)16)20(25)10(2)4-6(15(16)20)12(13)19(24,9(1)4)17(7,11)22/h1-15,24-25H/t1-,2+,3-,4-,5-,6-,7-,8+,9+,10-,11-,12+,13+,14+,15-,16+,17+,18-,19-,20+/m0/s1
InChIKeyMNVJPZHFDDHPQM-HVPYYGPLSA-N
XLogP2.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.07
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18S,19R,20S)-8,11,16-tribromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol 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,5R,6R,7R,8S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18S,19R,20S)-8,11,16-tribromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol?
The IUPAC name of (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18S,19R,20S)-8,11,16-tribromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol (CID 11103412) is (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18S,19R,20S)-8,11,16-tribromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol.
What is the SMILES notation for (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18S,19R,20S)-8,11,16-tribromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol?
The canonical SMILES for (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18S,19R,20S)-8,11,16-tribromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol is O[C@@]12[C@@H]3[C@H]4[C@H]5[C@H]6[C@H]3[C@H]3[C@@H]1[C@H]1[C@@H]7[C@@H]8[C@@H]([C@H]4[C@@]72Br)[C@@H]5[C@]2(Br)[C@H]8[C@@]1(Br)[C@H]3[C@]62O.
What is the InChIKey of (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18S,19R,20S)-8,11,16-tribromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol?
The InChIKey is MNVJPZHFDDHPQM-HVPYYGPLSA-N. The full InChI is InChI=1S/C20H17Br3O2/c21-16-13-11-5-3-7-1-2-8(3)18(23,14(5)16)20(25)10(2)4-6(15(16)20)12(13)19(24,9(1)4)17(7,11)22/h1-15,24-25H/t1-,2+,3-,4-,5-,6-,7-,8+,9+,10-,11-,12+,13+,14+,15-,16+,17+,18-,19-,20+/m0/s1.
What are the key properties of (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18S,19R,20S)-8,11,16-tribromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol?
(1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18S,19R,20S)-8,11,16-tribromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol has a molecular weight of 529.07 g/mol, XLogP of 2.24, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,5R,6R,7R,8S,9S,10S,11R,12S,13S,14S,15R,16S,17R,18S,19R,20S)-8,11,16-tribromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol is sourced from PubChem (CID 11103412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).