methyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate

C51H77IO37 — CID 15975564

IUPACmethyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cc(CO[C@H]2[C@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]9[C@@H](O)[C@H](O)[C@@H](O[C@@H]([C@@H]2O)[C@@H](CO)O3)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)ccc1I
InChIInChI=1S/C51H77IO37/c1-74-44(73)14-4-13(2-3-15(14)52)12-75-43-35(72)42-22(11-59)82-51(43)89-41-21(10-58)81-49(34(71)28(41)65)87-39-19(8-56)79-47(32(69)26(39)63)85-37-17(6-54)77-45(30(67)24(37)61)83-36-16(5-53)76-46(29(66)23(36)60)84-38-18(7-55)78-48(31(68)25(38)62)86-40-20(9-57)80-50(88-42)33(70)27(40)64/h2-4,16-43,45-51,53-72H,5-12H2,1H3/t16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32-,33+,34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,45-,46-,47-,48-,49-,50-,51-/m1/s1
InChIKeyVFGKMGRABQBWCZ-YMYDKANISA-N
MW1409.04 g/mol
LogP-12.61
Rot. Bonds11

About methyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate

methyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate (PubChem CID 15975564) has the molecular formula C51H77IO37 and a molecular weight of 1409.04 g/mol. Its IUPAC name is methyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate
PubChem CID15975564
Molecular FormulaC51H77IO37
Molecular Weight1409.04 g/mol
Exact Mass1408.32
IUPAC Namemethyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cc(CO[C@H]2[C@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]9[C@@H](O)[C@H](O)[C@@H](O[C@@H]([C@@H]2O)[C@@H](CO)O3)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)ccc1I
InChIInChI=1S/C51H77IO37/c1-74-44(73)14-4-13(2-3-15(14)52)12-75-43-35(72)42-22(11-59)82-51(43)89-41-21(10-58)81-49(34(71)28(41)65)87-39-19(8-56)79-47(32(69)26(39)63)85-37-17(6-54)77-45(30(67)24(37)61)83-36-16(5-53)76-46(29(66)23(36)60)84-38-18(7-55)78-48(31(68)25(38)62)86-40-20(9-57)80-50(88-42)33(70)27(40)64/h2-4,16-43,45-51,53-72H,5-12H2,1H3/t16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32-,33+,34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,45-,46-,47-,48-,49-,50-,51-/m1/s1
InChIKeyVFGKMGRABQBWCZ-YMYDKANISA-N
XLogP-12.61
TPSA569.35 Ų
H-Bond Donors20
H-Bond Acceptors37
Rotatable Bonds11
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.04
LogP ≤ 5-12.61
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze methyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate?
The IUPAC name of methyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate (CID 15975564) is methyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate is COC(=O)c1cc(CO[C@H]2[C@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]9[C@@H](O)[C@H](O)[C@@H](O[C@@H]([C@@H]2O)[C@@H](CO)O3)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)ccc1I.
What is the InChIKey of methyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate?
The InChIKey is VFGKMGRABQBWCZ-YMYDKANISA-N. The full InChI is InChI=1S/C51H77IO37/c1-74-44(73)14-4-13(2-3-15(14)52)12-75-43-35(72)42-22(11-59)82-51(43)89-41-21(10-58)81-49(34(71)28(41)65)87-39-19(8-56)79-47(32(69)26(39)63)85-37-17(6-54)77-45(30(67)24(37)61)83-36-16(5-53)76-46(29(66)23(36)60)84-38-18(7-55)78-48(31(68)25(38)62)86-40-20(9-57)80-50(88-42)33(70)27(40)64/h2-4,16-43,45-51,53-72H,5-12H2,1H3/t16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32-,33+,34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,45-,46-,47-,48-,49-,50-,51-/m1/s1.
What are the key properties of methyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate?
methyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate has a molecular weight of 1409.04 g/mol, XLogP of -12.61, 11 rotatable bonds, 20 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-5-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxymethyl]benzoate is sourced from PubChem (CID 15975564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).