(1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol

C42H67N3O33 — CID 176534474

IUPAC(1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol
SMILES[N-]=[N+]=N[C@H]1[C@H](O)[C@H]2O[C@H]3[C@@H]4O[C@H]4[C@@H](O[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]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChIInChI=1S/C42H67N3O33/c43-45-44-15-16(53)36-64-8(1-46)27(15)72-37-22(59)17(54)28(9(2-47)65-37)73-38-23(60)18(55)29(10(3-48)66-38)74-39-24(61)19(56)30(11(4-49)67-39)75-40-25(62)20(57)31(12(5-50)68-40)76-41-26(63)21(58)32(13(6-51)69-41)77-42-35-34(71-35)33(78-36)14(7-52)70-42/h8-42,46-63H,1-7H2/t8-,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-,37-,38-,39-,40-,41-,42-/m1/s1
InChIKeyBGBYXTMVEYDBLN-IVHNWBHCSA-N
MW1141.99 g/mol
LogP-12.87
Rot. Bonds8

About (1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol

(1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol (PubChem CID 176534474) has the molecular formula C42H67N3O33 and a molecular weight of 1141.99 g/mol. Its IUPAC name is (1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol.

Molecular Properties

Compound Name(1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol
PubChem CID176534474
Molecular FormulaC42H67N3O33
Molecular Weight1141.99 g/mol
Exact Mass1141.37
IUPAC Name(1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol
SMILES[N-]=[N+]=N[C@H]1[C@H](O)[C@H]2O[C@H]3[C@@H]4O[C@H]4[C@@H](O[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]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChIInChI=1S/C42H67N3O33/c43-45-44-15-16(53)36-64-8(1-46)27(15)72-37-22(59)17(54)28(9(2-47)65-37)73-38-23(60)18(55)29(10(3-48)66-38)74-39-24(61)19(56)30(11(4-49)67-39)75-40-25(62)20(57)31(12(5-50)68-40)76-41-26(63)21(58)32(13(6-51)69-41)77-42-35-34(71-35)33(78-36)14(7-52)70-42/h8-42,46-63H,1-7H2/t8-,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-,37-,38-,39-,40-,41-,42-/m1/s1
InChIKeyBGBYXTMVEYDBLN-IVHNWBHCSA-N
XLogP-12.87
TPSA554.65 Ų
H-Bond Donors18
H-Bond Acceptors34
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.99
LogP ≤ 5-12.87
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol?
The IUPAC name of (1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol (CID 176534474) is (1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol.
What is the SMILES notation for (1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol?
The canonical SMILES for (1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol is [N-]=[N+]=N[C@H]1[C@H](O)[C@H]2O[C@H]3[C@@H]4O[C@H]4[C@@H](O[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]1[C@@H](CO)O2)O[C@@H]8CO)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 (1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol?
The InChIKey is BGBYXTMVEYDBLN-IVHNWBHCSA-N. The full InChI is InChI=1S/C42H67N3O33/c43-45-44-15-16(53)36-64-8(1-46)27(15)72-37-22(59)17(54)28(9(2-47)65-37)73-38-23(60)18(55)29(10(3-48)66-38)74-39-24(61)19(56)30(11(4-49)67-39)75-40-25(62)20(57)31(12(5-50)68-40)76-41-26(63)21(58)32(13(6-51)69-41)77-42-35-34(71-35)33(78-36)14(7-52)70-42/h8-42,46-63H,1-7H2/t8-,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-,37-,38-,39-,40-,41-,42-/m1/s1.
What are the key properties of (1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol?
(1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol has a molecular weight of 1141.99 g/mol, XLogP of -12.87, 8 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34R,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50S)-49-azido-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontane-39,40,41,42,43,44,45,46,47,48,50-undecol is sourced from PubChem (CID 176534474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).