(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,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaazido-5,10,15,20,25,30,35-heptakis(azidomethyl)-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-37,39,41,43,45,47,49-heptol

C42H56N42O21 — CID 11159237

About (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,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaazido-5,10,15,20,25,30,35-heptakis(azidomethyl)-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-37,39,41,43,45,47,49-heptol

(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,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaazido-5,10,15,20,25,30,35-heptakis(azidomethyl)-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-37,39,41,43,45,47,49-heptol (PubChem CID 11159237) has the molecular formula C42H56N42O21 and a molecular weight of 1485.18 g/mol. Its IUPAC name is (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,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaazido-5,10,15,20,25,30,35-heptakis(azidomethyl)-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-37,39,41,43,45,47,49-heptol.

Molecular Properties

• Compound Name: (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,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaazido-5,10,15,20,25,30,35-heptakis(azidomethyl)-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-37,39,41,43,45,47,49-heptol
• PubChem CID: 11159237
• Molecular Formula: C42H56N42O21
• Molecular Weight: 1485.18 g/mol
• Exact Mass: 1484.46
• IUPAC Name: (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,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaazido-5,10,15,20,25,30,35-heptakis(azidomethyl)-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-37,39,41,43,45,47,49-heptol
• SMILES: [N-]=[N+]=NC[C@H]1O[C@@H]2O[C@H]3[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O[C@H]4[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O[C@H]5[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O[C@H]6[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O[C@H]7[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O[C@H]8[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O[C@H]1[C@@H](N=[N+]=[N-])[C@@H]2O)O[C@@H]8CN=[N+]=[N-])O[C@@H]7CN=[N+]=[N-])O[C@@H]6CN=[N+]=[N-])O[C@@H]5CN=[N+]=[N-])O[C@@H]4CN=[N+]=[N-])O[C@@H]3CN=[N+]=[N-]
• InChI: InChI=1S/C42H56N42O21/c43-71-57-1-8-29-15(64-78-50)22(85)36(92-8)100-30-9(2-58-72-44)94-38(24(87)17(30)66-80-52)102-32-11(4-60-74-46)96-40(26(89)19(32)68-82-54)104-34-13(6-62-76-48)98-42(28(91)21(34)70-84-56)105-35-14(7-63-77-49)97-41(27(90)20(35)69-83-55)103-33-12(5-61-75-47)95-39(25(88)18(33)67-81-53)101-31-10(3-59-73-45)93-37(99-29)23(86)16(31)65-79-51/h8-42,85-91H,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
• InChIKey: QZQKBPSFJBFWCT-QAMAYJSCSA-N
• XLogP: 3.22
• TPSA: 953.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.18
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

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'}

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,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaazido-5,10,15,20,25,30,35-heptakis(azidomethyl)-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-37,39,41,43,45,47,49-heptol?

The IUPAC name of (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,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaazido-5,10,15,20,25,30,35-heptakis(azidomethyl)-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-37,39,41,43,45,47,49-heptol (CID 11159237) is (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,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaazido-5,10,15,20,25,30,35-heptakis(azidomethyl)-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-37,39,41,43,45,47,49-heptol.

What is the SMILES notation for (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,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaazido-5,10,15,20,25,30,35-heptakis(azidomethyl)-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-37,39,41,43,45,47,49-heptol?

The canonical SMILES for (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,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaazido-5,10,15,20,25,30,35-heptakis(azidomethyl)-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-37,39,41,43,45,47,49-heptol is [N-]=[N+]=NC[C@H]1O[C@@H]2O[C@H]3[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O[C@H]4[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O[C@H]5[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O[C@H]6[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O[C@H]7[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O[C@H]8[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](O[C@H]1[C@@H](N=[N+]=[N-])[C@@H]2O)O[C@@H]8CN=[N+]=[N-])O[C@@H]7CN=[N+]=[N-])O[C@@H]6CN=[N+]=[N-])O[C@@H]5CN=[N+]=[N-])O[C@@H]4CN=[N+]=[N-])O[C@@H]3CN=[N+]=[N-].

What is the InChIKey of (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,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaazido-5,10,15,20,25,30,35-heptakis(azidomethyl)-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-37,39,41,43,45,47,49-heptol?

The InChIKey is QZQKBPSFJBFWCT-QAMAYJSCSA-N. The full InChI is InChI=1S/C42H56N42O21/c43-71-57-1-8-29-15(64-78-50)22(85)36(92-8)100-30-9(2-58-72-44)94-38(24(87)17(30)66-80-52)102-32-11(4-60-74-46)96-40(26(89)19(32)68-82-54)104-34-13(6-62-76-48)98-42(28(91)21(34)70-84-56)105-35-14(7-63-77-49)97-41(27(90)20(35)69-83-55)103-33-12(5-61-75-47)95-39(25(88)18(33)67-81-53)101-31-10(3-59-73-45)93-37(99-29)23(86)16(31)65-79-51/h8-42,85-91H,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 (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,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaazido-5,10,15,20,25,30,35-heptakis(azidomethyl)-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-37,39,41,43,45,47,49-heptol?

(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,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaazido-5,10,15,20,25,30,35-heptakis(azidomethyl)-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-37,39,41,43,45,47,49-heptol has a molecular weight of 1485.18 g/mol, XLogP of 3.22, 21 rotatable bonds, 7 hydrogen bond donors, and 35 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,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaazido-5,10,15,20,25,30,35-heptakis(azidomethyl)-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-37,39,41,43,45,47,49-heptol is sourced from PubChem (CID 11159237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).