(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride

C36H66Cl6O24 — CID 139884932

IUPAC(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.OC[C@H]1O[C@H]2O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](O[C@H]6C[C@@H](O)[C@H](O[C@H]7C[C@@H](O)[C@H](O[C@H]1C[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChIInChI=1S/C36H60O24.6ClH/c37-7-25-19-1-13(43)31(55-25)50-20-3-15(45)33(57-26(20)8-38)52-22-5-17(47)35(59-28(22)10-40)54-24-6-18(48)36(60-30(24)12-42)53-23-4-16(46)34(58-29(23)11-41)51-21-2-14(44)32(49-19)56-27(21)9-39;;;;;;/h13-48H,1-12H2;6*1H/t13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-;;;;;;/m1....../s1
InChIKeyFMYGBBFCUSAKEM-FJTJZFPHSA-N
MW1095.62 g/mol
LogP-4.35
Rot. Bonds6

About (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride (PubChem CID 139884932) has the molecular formula C36H66Cl6O24 and a molecular weight of 1095.62 g/mol. Its IUPAC name is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride.

Molecular Properties

Compound Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride
PubChem CID139884932
Molecular FormulaC36H66Cl6O24
Molecular Weight1095.62 g/mol
Exact Mass1092.21
IUPAC Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.OC[C@H]1O[C@H]2O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](O[C@H]6C[C@@H](O)[C@H](O[C@H]7C[C@@H](O)[C@H](O[C@H]1C[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChIInChI=1S/C36H60O24.6ClH/c37-7-25-19-1-13(43)31(55-25)50-20-3-15(45)33(57-26(20)8-38)52-22-5-17(47)35(59-28(22)10-40)54-24-6-18(48)36(60-30(24)12-42)53-23-4-16(46)34(58-29(23)11-41)51-21-2-14(44)32(49-19)56-27(21)9-39;;;;;;/h13-48H,1-12H2;6*1H/t13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-;;;;;;/m1....../s1
InChIKeyFMYGBBFCUSAKEM-FJTJZFPHSA-N
XLogP-4.35
TPSA353.52 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.62
LogP ≤ 5-4.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride with MolForge

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Related Compounds

(6S)-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol
CID 170202874
(1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol
CID 121325184
(1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(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]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol
CID 138632309
7-(hydroxymethyl)-6-oxabicyclo[3.2.1]octan-4-ol
CID 134855564
(4aS,8aS)-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,7-diol
CID 137402322
40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-(2-methylpropyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;40-ethyl-10,15,20,25,30,35-hexakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol;35-ethyl-10,15,20,25,30-pentakis(hydroxymethyl)-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-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]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol
CID 167661196
(2S,4S,5S)-5-(hydroxymethyl)oxolane-2,4-diol
CID 91205052
(2R,3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 67701993
(1S,4R)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 129027244
(3S,5R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 154684690
(2R,3S,5S,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
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(3R,6S)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 155780384

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride?
The IUPAC name of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride (CID 139884932) is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride.
What is the SMILES notation for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride?
The canonical SMILES for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride is Cl.Cl.Cl.Cl.Cl.Cl.OC[C@H]1O[C@H]2O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](O[C@H]6C[C@@H](O)[C@H](O[C@H]7C[C@@H](O)[C@H](O[C@H]1C[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO.
What is the InChIKey of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride?
The InChIKey is FMYGBBFCUSAKEM-FJTJZFPHSA-N. The full InChI is InChI=1S/C36H60O24.6ClH/c37-7-25-19-1-13(43)31(55-25)50-20-3-15(45)33(57-26(20)8-38)52-22-5-17(47)35(59-28(22)10-40)54-24-6-18(48)36(60-30(24)12-42)53-23-4-16(46)34(58-29(23)11-41)51-21-2-14(44)32(49-19)56-27(21)9-39;;;;;;/h13-48H,1-12H2;6*1H/t13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-;;;;;;/m1....../s1.
What are the key properties of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride?
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride has a molecular weight of 1095.62 g/mol, XLogP of -4.35, 6 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,32R,34R,36R,38R,40R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-32,34,36,38,40,42-hexol;hexahydrochloride is sourced from PubChem (CID 139884932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).