(3R,4S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,6-dimethyloxan-3-ol;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,6R)-4,6-dimethyloxane-2,3-diol;(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-ol;[(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one;hydrochloride

C106H175ClN12O33S2 — CID 167675458

About (3R,4S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,6-dimethyloxan-3-ol;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,6R)-4,6-dimethyloxane-2,3-diol;(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-ol;[(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one;hydrochloride

(3R,4S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,6-dimethyloxan-3-ol;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,6R)-4,6-dimethyloxane-2,3-diol;(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-ol;[(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one;hydrochloride (PubChem CID 167675458) has the molecular formula C106H175ClN12O33S2 and a molecular weight of 2245.20 g/mol. Its IUPAC name is (3R,4S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,6-dimethyloxan-3-ol;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,6R)-4,6-dimethyloxane-2,3-diol;(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-ol;[(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one;hydrochloride.

Molecular Properties

• Compound Name: (3R,4S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,6-dimethyloxan-3-ol;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,6R)-4,6-dimethyloxane-2,3-diol;(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-ol;[(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one;hydrochloride
• PubChem CID: 167675458
• Molecular Formula: C106H175ClN12O33S2
• Molecular Weight: 2245.20 g/mol
• Exact Mass: 2243.15
• IUPAC Name: (3R,4S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,6-dimethyloxan-3-ol;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,6R)-4,6-dimethyloxane-2,3-diol;(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-ol;[(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one;hydrochloride
• SMILES: CC(=O)O[C@H]1C(Sc2ncccn2)O[C@H](C)C[C@@H]1C.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.C[C@@H]1C[C@H](C)[C@@H](O)C(O)O1.C[C@@H]1C[C@H](C)[C@@H](O)C(OCCOCCOCCN=[N+]=[N-])O1.C[C@@H]1C[C@H](C)[C@@H](O)C(OCCOCCOCCn2cc(-c3ccc(C(=O)N4CCC4=O)cc3)nn2)O1.C[C@@H]1C[C@H](C)[C@@H](O)C(Sc2ncccn2)O1.Cl
• InChI: InChI=1S/C37H67NO13.C25H34N4O7.C13H25N3O5.C13H18N2O3S.C11H16N2O2S.C7H14O3.ClH/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;1-17-15-18(2)36-25(23(17)31)35-14-13-34-12-11-33-10-9-28-16-21(26-27-28)19-3-5-20(6-4-19)24(32)29-8-7-22(29)30;1-10-9-11(2)21-13(12(10)17)20-8-7-19-6-5-18-4-3-15-16-14;1-8-7-9(2)17-12(11(8)18-10(3)16)19-13-14-5-4-6-15-13;1-7-6-8(2)15-10(9(7)14)16-11-12-4-3-5-13-11;1-4-3-5(2)10-7(9)6(4)8;/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3-6,16-18,23,25,31H,7-15H2,1-2H3;10-13,17H,3-9H2,1-2H3;4-6,8-9,11-12H,7H2,1-3H3;3-5,7-10,14H,6H2,1-2H3;4-9H,3H2,1-2H3;1H/t18-,19-,20+,21+,22-,23+,24+,25-,26?,28-,29+,30-,31+,32-,34?,35-,36-,37-;17-,18+,23+,25?;10-,11+,12+,13?;8-,9+,11+,12?;7-,8+,9+,10?;4-,5+,6+,7?;/m100000./s1
• InChIKey: CIMJLIJFNSAHTO-IRWGWDLFSA-N
• XLogP: 9.27
• TPSA: 591.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 44
• Rotatable Bonds: 34
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2245.20
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,6-dimethyloxan-3-ol;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,6R)-4,6-dimethyloxane-2,3-diol;(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-ol;[(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one;hydrochloride?

The IUPAC name of (3R,4S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,6-dimethyloxan-3-ol;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,6R)-4,6-dimethyloxane-2,3-diol;(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-ol;[(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one;hydrochloride (CID 167675458) is (3R,4S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,6-dimethyloxan-3-ol;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,6R)-4,6-dimethyloxane-2,3-diol;(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-ol;[(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one;hydrochloride.

What is the SMILES notation for (3R,4S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,6-dimethyloxan-3-ol;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,6R)-4,6-dimethyloxane-2,3-diol;(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-ol;[(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one;hydrochloride?

The canonical SMILES for (3R,4S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,6-dimethyloxan-3-ol;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,6R)-4,6-dimethyloxane-2,3-diol;(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-ol;[(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one;hydrochloride is CC(=O)O[C@H]1C(Sc2ncccn2)O[C@H](C)C[C@@H]1C.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.C[C@@H]1C[C@H](C)[C@@H](O)C(O)O1.C[C@@H]1C[C@H](C)[C@@H](O)C(OCCOCCOCCN=[N+]=[N-])O1.C[C@@H]1C[C@H](C)[C@@H](O)C(OCCOCCOCCn2cc(-c3ccc(C(=O)N4CCC4=O)cc3)nn2)O1.C[C@@H]1C[C@H](C)[C@@H](O)C(Sc2ncccn2)O1.Cl.

What is the InChIKey of (3R,4S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,6-dimethyloxan-3-ol;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,6R)-4,6-dimethyloxane-2,3-diol;(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-ol;[(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one;hydrochloride?

The InChIKey is CIMJLIJFNSAHTO-IRWGWDLFSA-N. The full InChI is InChI=1S/C37H67NO13.C25H34N4O7.C13H25N3O5.C13H18N2O3S.C11H16N2O2S.C7H14O3.ClH/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;1-17-15-18(2)36-25(23(17)31)35-14-13-34-12-11-33-10-9-28-16-21(26-27-28)19-3-5-20(6-4-19)24(32)29-8-7-22(29)30;1-10-9-11(2)21-13(12(10)17)20-8-7-19-6-5-18-4-3-15-16-14;1-8-7-9(2)17-12(11(8)18-10(3)16)19-13-14-5-4-6-15-13;1-7-6-8(2)15-10(9(7)14)16-11-12-4-3-5-13-11;1-4-3-5(2)10-7(9)6(4)8;/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3-6,16-18,23,25,31H,7-15H2,1-2H3;10-13,17H,3-9H2,1-2H3;4-6,8-9,11-12H,7H2,1-3H3;3-5,7-10,14H,6H2,1-2H3;4-9H,3H2,1-2H3;1H/t18-,19-,20+,21+,22-,23+,24+,25-,26?,28-,29+,30-,31+,32-,34?,35-,36-,37-;17-,18+,23+,25?;10-,11+,12+,13?;8-,9+,11+,12?;7-,8+,9+,10?;4-,5+,6+,7?;/m100000./s1.

What are the key properties of (3R,4S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,6-dimethyloxan-3-ol;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,6R)-4,6-dimethyloxane-2,3-diol;(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-ol;[(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one;hydrochloride?

(3R,4S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,6-dimethyloxan-3-ol;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,6R)-4,6-dimethyloxane-2,3-diol;(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-ol;[(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one;hydrochloride has a molecular weight of 2245.20 g/mol, XLogP of 9.27, 34 rotatable bonds, 10 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,6-dimethyloxan-3-ol;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,6R)-4,6-dimethyloxane-2,3-diol;(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-ol;[(3R,4S,6R)-4,6-dimethyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] acetate;1-[4-[1-[2-[2-[2-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]benzoyl]azetidin-2-one;hydrochloride is sourced from PubChem (CID 167675458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).