(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol

C36H66N6O24 — CID 46242229

IUPAC(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol
SMILESN[C@H]1[C@@H]2OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](OC[C@H]6O[C@@H](OC[C@H]7O[C@@H](OC[C@@H](O2)[C@@H](O)[C@@H]1O)[C@H](N)[C@@H](O)[C@@H]7O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5O)[C@H](N)[C@@H](O)[C@@H]4O)[C@H](N)[C@@H](O)[C@@H]3O
InChIInChI=1S/C36H66N6O24/c37-13-26(50)20(44)8-2-57-33-15(39)28(52)22(46)10(64-33)4-59-35-17(41)30(54)24(48)12(66-35)6-60-36-18(42)29(53)23(47)11(65-36)5-58-34-16(40)27(51)21(45)9(63-34)3-56-32-14(38)25(49)19(43)7(61-32)1-55-31(13)62-8/h7-36,43-54H,1-6,37-42H2/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
InChIKeyLBUGAGUTYMMZDN-RWMJIURBSA-N
MW966.94 g/mol
LogP-13.26
Rot. Bonds

About (1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol

(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol (PubChem CID 46242229) has the molecular formula C36H66N6O24 and a molecular weight of 966.94 g/mol. Its IUPAC name is (1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol.

Molecular Properties

Compound Name(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol
PubChem CID46242229
Molecular FormulaC36H66N6O24
Molecular Weight966.94 g/mol
Exact Mass966.41
IUPAC Name(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol
SMILESN[C@H]1[C@@H]2OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](OC[C@H]6O[C@@H](OC[C@H]7O[C@@H](OC[C@@H](O2)[C@@H](O)[C@@H]1O)[C@H](N)[C@@H](O)[C@@H]7O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5O)[C@H](N)[C@@H](O)[C@@H]4O)[C@H](N)[C@@H](O)[C@@H]3O
InChIInChI=1S/C36H66N6O24/c37-13-26(50)20(44)8-2-57-33-15(39)28(52)22(46)10(64-33)4-59-35-17(41)30(54)24(48)12(66-35)6-60-36-18(42)29(53)23(47)11(65-36)5-58-34-16(40)27(51)21(45)9(63-34)3-56-32-14(38)25(49)19(43)7(61-32)1-55-31(13)62-8/h7-36,43-54H,1-6,37-42H2/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
InChIKeyLBUGAGUTYMMZDN-RWMJIURBSA-N
XLogP-13.26
TPSA509.64 Ų
H-Bond Donors18
H-Bond Acceptors30
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.94
LogP ≤ 5-13.26
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1030

Analyze (1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol?
The IUPAC name of (1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol (CID 46242229) is (1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol.
What is the SMILES notation for (1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol?
The canonical SMILES for (1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol is N[C@H]1[C@@H]2OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](OC[C@H]6O[C@@H](OC[C@H]7O[C@@H](OC[C@@H](O2)[C@@H](O)[C@@H]1O)[C@H](N)[C@@H](O)[C@@H]7O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5O)[C@H](N)[C@@H](O)[C@@H]4O)[C@H](N)[C@@H](O)[C@@H]3O.
What is the InChIKey of (1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol?
The InChIKey is LBUGAGUTYMMZDN-RWMJIURBSA-N. The full InChI is InChI=1S/C36H66N6O24/c37-13-26(50)20(44)8-2-57-33-15(39)28(52)22(46)10(64-33)4-59-35-17(41)30(54)24(48)12(66-35)6-60-36-18(42)29(53)23(47)11(65-36)5-58-34-16(40)27(51)21(45)9(63-34)3-56-32-14(38)25(49)19(43)7(61-32)1-55-31(13)62-8/h7-36,43-54H,1-6,37-42H2/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,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol?
(1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol has a molecular weight of 966.94 g/mol, XLogP of -13.26, 0 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,6R,7R,8R,11R,12S,13R,14R,15R,18R,19S,20R,21R,22R,25R,26S,27R,28R,29R,32R,33S,34R,35R,36R,39R,40S,41R,42R)-7,14,21,28,35,42-hexaamino-2,9,16,23,30,37,43,44,45,46,47,48-dodecaoxaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetracontane-5,6,12,13,19,20,26,27,33,34,40,41-dodecol is sourced from PubChem (CID 46242229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).