(1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol

C36H52O26 — CID 91847709

IUPAC(1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol
SMILESOC[C@H]1O[C@@H]2O[C@H]3[C@@H]4OC[C@H]3O[C@H](O[C@H]3[C@@H]5OC[C@H]3O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@@H]7OC[C@H]6O[C@H](O[C@H]6[C@@H]8OC[C@H]6O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@@H]8O)[C@@H]7O)O[C@@H]3CO)[C@@H]5O)[C@@H]4O
InChIInChI=1S/C36H52O26/c37-1-7-21-13(39)15(41)31(51-7)59-23-9-3-49-29(23)19(45)35(55-9)62-26-12-6-48-28(26)18(44)34(54-12)58-22-8(2-38)52-32(16(42)14(22)40)60-24-10-4-50-30(24)20(46)36(56-10)61-25-11-5-47-27(25)17(43)33(53-11)57-21/h7-46H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,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
InChIKeyQZRQRJDZYAXZSL-RWMJIURBSA-N
MW900.79 g/mol
LogP-8.87
Rot. Bonds2

About (1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol

(1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol (PubChem CID 91847709) has the molecular formula C36H52O26 and a molecular weight of 900.79 g/mol. Its IUPAC name is (1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol.

Molecular Properties

Compound Name(1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol
PubChem CID91847709
Molecular FormulaC36H52O26
Molecular Weight900.79 g/mol
Exact Mass900.27
IUPAC Name(1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol
SMILESOC[C@H]1O[C@@H]2O[C@H]3[C@@H]4OC[C@H]3O[C@H](O[C@H]3[C@@H]5OC[C@H]3O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@@H]7OC[C@H]6O[C@H](O[C@H]6[C@@H]8OC[C@H]6O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@@H]8O)[C@@H]7O)O[C@@H]3CO)[C@@H]5O)[C@@H]4O
InChIInChI=1S/C36H52O26/c37-1-7-21-13(39)15(41)31(51-7)59-23-9-3-49-29(23)19(45)35(55-9)62-26-12-6-48-28(26)18(44)34(54-12)58-22-8(2-38)52-32(16(42)14(22)40)60-24-10-4-50-30(24)20(46)36(56-10)61-25-11-5-47-27(25)17(43)33(53-11)57-21/h7-46H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,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
InChIKeyQZRQRJDZYAXZSL-RWMJIURBSA-N
XLogP-8.87
TPSA349.98 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.79
LogP ≤ 5-8.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Analyze (1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol 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 (1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol?
The IUPAC name of (1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol (CID 91847709) is (1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol.
What is the SMILES notation for (1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol?
The canonical SMILES for (1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol is OC[C@H]1O[C@@H]2O[C@H]3[C@@H]4OC[C@H]3O[C@H](O[C@H]3[C@@H]5OC[C@H]3O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@@H]7OC[C@H]6O[C@H](O[C@H]6[C@@H]8OC[C@H]6O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@@H]8O)[C@@H]7O)O[C@@H]3CO)[C@@H]5O)[C@@H]4O.
What is the InChIKey of (1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol?
The InChIKey is QZRQRJDZYAXZSL-RWMJIURBSA-N. The full InChI is InChI=1S/C36H52O26/c37-1-7-21-13(39)15(41)31(51-7)59-23-9-3-49-29(23)19(45)35(55-9)62-26-12-6-48-28(26)18(44)34(54-12)58-22-8(2-38)52-32(16(42)14(22)40)60-24-10-4-50-30(24)20(46)36(56-10)61-25-11-5-47-27(25)17(43)33(53-11)57-21/h7-46H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,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 (1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol?
(1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol has a molecular weight of 900.79 g/mol, XLogP of -8.87, 2 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol is sourced from PubChem (CID 91847709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).