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

C30H30Br2O10 — CID 10930555

IUPACdimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
SMILESCOC(=O)[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]6[C@@]7(OC(C)=O)[C@@H]8[C@H]9[C@@H]%10[C@@H]%11[C@@](Br)([C@H]4[C@@]6(C(=O)OC)[C@@]%118OC)[C@]3(OC(C)=O)[C@H]%10[C@]1(OC)[C@H]9[C@@]7(Br)[C@H]52
InChIInChI=1S/C30H30Br2O10/c1-7(33)41-29-15-9-10-14-23(15,21(35)37-3)27(39-5)18-12-11(19(27)29)17-25(29,31)13(9)24(22(36)38-4)16(10)30(26(14,18)32,42-8(2)34)20(12)28(17,24)40-6/h9-20H,1-6H3/t9-,10+,11-,12+,13-,14-,15+,16+,17-,18-,19-,20-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1
InChIKeyWUYXTRNEBUCDEK-ZSWARFSKSA-N
MW710.37 g/mol
LogP1.49
Rot. Bonds6

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

dimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate (PubChem CID 10930555) has the molecular formula C30H30Br2O10 and a molecular weight of 710.37 g/mol. Its IUPAC name is dimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
PubChem CID10930555
Molecular FormulaC30H30Br2O10
Molecular Weight710.37 g/mol
Exact Mass708.02
IUPAC Namedimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate
SMILESCOC(=O)[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]6[C@@]7(OC(C)=O)[C@@H]8[C@H]9[C@@H]%10[C@@H]%11[C@@](Br)([C@H]4[C@@]6(C(=O)OC)[C@@]%118OC)[C@]3(OC(C)=O)[C@H]%10[C@]1(OC)[C@H]9[C@@]7(Br)[C@H]52
InChIInChI=1S/C30H30Br2O10/c1-7(33)41-29-15-9-10-14-23(15,21(35)37-3)27(39-5)18-12-11(19(27)29)17-25(29,31)13(9)24(22(36)38-4)16(10)30(26(14,18)32,42-8(2)34)20(12)28(17,24)40-6/h9-20H,1-6H3/t9-,10+,11-,12+,13-,14-,15+,16+,17-,18-,19-,20-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1
InChIKeyWUYXTRNEBUCDEK-ZSWARFSKSA-N
XLogP1.49
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.37
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze dimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate 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 dimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate (CID 10930555) is dimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate is COC(=O)[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]6[C@@]7(OC(C)=O)[C@@H]8[C@H]9[C@@H]%10[C@@H]%11[C@@](Br)([C@H]4[C@@]6(C(=O)OC)[C@@]%118OC)[C@]3(OC(C)=O)[C@H]%10[C@]1(OC)[C@H]9[C@@]7(Br)[C@H]52.
What is the InChIKey of dimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate?
The InChIKey is WUYXTRNEBUCDEK-ZSWARFSKSA-N. The full InChI is InChI=1S/C30H30Br2O10/c1-7(33)41-29-15-9-10-14-23(15,21(35)37-3)27(39-5)18-12-11(19(27)29)17-25(29,31)13(9)24(22(36)38-4)16(10)30(26(14,18)32,42-8(2)34)20(12)28(17,24)40-6/h9-20H,1-6H3/t9-,10+,11-,12+,13-,14-,15+,16+,17-,18-,19-,20-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1.
What are the key properties of dimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate?
dimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate has a molecular weight of 710.37 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3S,4R,5R,6R,7S,8R,9S,10S,11S,12R,13R,14S,15R,16S,17S,18S,19R,20S)-8,19-diacetyloxy-9,18-dibromo-11,16-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-dicarboxylate is sourced from PubChem (CID 10930555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).