(6-chloro-2-pyridinyl)methyl nitrate;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45S,46S,47S,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36,38,40,42,44,46,48-heptol

C62H103ClN2O38 — CID 135665846

About (6-chloro-2-pyridinyl)methyl nitrate;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45S,46S,47S,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36,38,40,42,44,46,48-heptol

(6-chloro-2-pyridinyl)methyl nitrate;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45S,46S,47S,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36,38,40,42,44,46,48-heptol (PubChem CID 135665846) has the molecular formula C62H103ClN2O38 and a molecular weight of 1519.93 g/mol. Its IUPAC name is (6-chloro-2-pyridinyl)methyl nitrate;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45S,46S,47S,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36,38,40,42,44,46,48-heptol.

Molecular Properties

• Compound Name: (6-chloro-2-pyridinyl)methyl nitrate;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45S,46S,47S,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36,38,40,42,44,46,48-heptol
• PubChem CID: 135665846
• Molecular Formula: C62H103ClN2O38
• Molecular Weight: 1519.93 g/mol
• Exact Mass: 1518.59
• IUPAC Name: (6-chloro-2-pyridinyl)methyl nitrate;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45S,46S,47S,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36,38,40,42,44,46,48-heptol
• SMILES: COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OC)[C@@H](O[C@H]4[C@H](O)[C@@H](OC)C(O[C@H]5[C@H](O)[C@@H](OC)[C@@H](O[C@H]6[C@H](O)[C@@H](OC)[C@@H](O[C@H]7[C@H](O)[C@@H](OC)[C@@H](O[C@H]8[C@H](O)[C@H](OC)[C@@H](O[C@H]1[C@H](O)[C@@H]2OC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC.O=[N+]([O-])OCc1cccc(Cl)n1
• InChI: InChI=1S/C56H98O35.C6H5ClN2O3/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59;7-6-3-1-2-5(8-6)4-12-9(10)11/h22-63H,15-21H2,1-14H3;1-3H,4H2/t22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50-,51?,52-,53-,54-,55-,56-;/m1./s1
• InChIKey: UYNZYFDOLPYMPR-SWWKGGBRSA-N
• XLogP: -4.63
• TPSA: 465.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 24
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.93
LogP ≤ 5	-4.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-pyridinyl)methyl nitrate;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45S,46S,47S,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36,38,40,42,44,46,48-heptol?

The IUPAC name of (6-chloro-2-pyridinyl)methyl nitrate;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45S,46S,47S,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36,38,40,42,44,46,48-heptol (CID 135665846) is (6-chloro-2-pyridinyl)methyl nitrate;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45S,46S,47S,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36,38,40,42,44,46,48-heptol.

What is the SMILES notation for (6-chloro-2-pyridinyl)methyl nitrate;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45S,46S,47S,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36,38,40,42,44,46,48-heptol?

The canonical SMILES for (6-chloro-2-pyridinyl)methyl nitrate;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45S,46S,47S,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36,38,40,42,44,46,48-heptol is COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OC)[C@@H](O[C@H]4[C@H](O)[C@@H](OC)C(O[C@H]5[C@H](O)[C@@H](OC)[C@@H](O[C@H]6[C@H](O)[C@@H](OC)[C@@H](O[C@H]7[C@H](O)[C@@H](OC)[C@@H](O[C@H]8[C@H](O)[C@H](OC)[C@@H](O[C@H]1[C@H](O)[C@@H]2OC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC.O=[N+]([O-])OCc1cccc(Cl)n1.

What is the InChIKey of (6-chloro-2-pyridinyl)methyl nitrate;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45S,46S,47S,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36,38,40,42,44,46,48-heptol?

The InChIKey is UYNZYFDOLPYMPR-SWWKGGBRSA-N. The full InChI is InChI=1S/C56H98O35.C6H5ClN2O3/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59;7-6-3-1-2-5(8-6)4-12-9(10)11/h22-63H,15-21H2,1-14H3;1-3H,4H2/t22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50-,51?,52-,53-,54-,55-,56-;/m1./s1.

What are the key properties of (6-chloro-2-pyridinyl)methyl nitrate;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45S,46S,47S,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36,38,40,42,44,46,48-heptol?

(6-chloro-2-pyridinyl)methyl nitrate;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45S,46S,47S,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36,38,40,42,44,46,48-heptol has a molecular weight of 1519.93 g/mol, XLogP of -4.63, 24 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (6-chloro-2-pyridinyl)methyl nitrate;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45S,46S,47S,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-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-36,38,40,42,44,46,48-heptol is sourced from PubChem (CID 135665846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).