(2S)-3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(azidomethyl)-39,41,43,45,47,49-hexakis[(2S)-2,3-dihydroxypropoxy]-36,38,40,42,44,46,48-heptamethoxy-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]nonatetracontan-37-yl]oxy]propane-1,2-diol

C70H119N21O42 — CID 11297917

About (2S)-3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(azidomethyl)-39,41,43,45,47,49-hexakis[(2S)-2,3-dihydroxypropoxy]-36,38,40,42,44,46,48-heptamethoxy-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]nonatetracontan-37-yl]oxy]propane-1,2-diol

(2S)-3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(azidomethyl)-39,41,43,45,47,49-hexakis[(2S)-2,3-dihydroxypropoxy]-36,38,40,42,44,46,48-heptamethoxy-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]nonatetracontan-37-yl]oxy]propane-1,2-diol (PubChem CID 11297917) has the molecular formula C70H119N21O42 and a molecular weight of 1926.83 g/mol. Its IUPAC name is (2S)-3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(azidomethyl)-39,41,43,45,47,49-hexakis[(2S)-2,3-dihydroxypropoxy]-36,38,40,42,44,46,48-heptamethoxy-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]nonatetracontan-37-yl]oxy]propane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(azidomethyl)-39,41,43,45,47,49-hexakis[(2S)-2,3-dihydroxypropoxy]-36,38,40,42,44,46,48-heptamethoxy-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]nonatetracontan-37-yl]oxy]propane-1,2-diol
• PubChem CID: 11297917
• Molecular Formula: C70H119N21O42
• Molecular Weight: 1926.83 g/mol
• Exact Mass: 1925.78
• IUPAC Name: (2S)-3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(azidomethyl)-39,41,43,45,47,49-hexakis[(2S)-2,3-dihydroxypropoxy]-36,38,40,42,44,46,48-heptamethoxy-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]nonatetracontan-37-yl]oxy]propane-1,2-diol
• SMILES: CO[C@@H]1[C@@H](OC[C@@H](O)CO)[C@H]2O[C@H]3[C@H](OC)[C@@H](OC[C@@H](O)CO)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC[C@@H](O)CO)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC[C@@H](O)CO)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC[C@@H](O)CO)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC[C@@H](O)CO)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC[C@@H](O)CO)[C@@H](O[C@@H]1[C@@H](CN=[N+]=[N-])O2)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/C70H119N21O42/c1-106-50-43-36(8-78-85-71)120-64(57(50)113-22-29(99)15-92)128-44-37(9-79-86-72)122-66(59(51(44)107-2)115-24-31(101)17-94)130-46-39(11-81-88-74)124-68(61(53(46)109-4)117-26-33(103)19-96)132-48-41(13-83-90-76)126-70(63(55(48)111-6)119-28-35(105)21-98)133-49-42(14-84-91-77)125-69(62(56(49)112-7)118-27-34(104)20-97)131-47-40(12-82-89-75)123-67(60(54(47)110-5)116-25-32(102)18-95)129-45-38(10-80-87-73)121-65(127-43)58(52(45)108-3)114-23-30(100)16-93/h29-70,92-105H,8-28H2,1-7H3/t29-,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-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+/m0/s1
• InChIKey: ZZGAGMJVWPGPLX-ZSRQFNLWSA-N
• XLogP: -5.78
• TPSA: 882.98 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 49
• Rotatable Bonds: 49
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1926.83
LogP ≤ 5	-5.78
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	49

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 (2S)-3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(azidomethyl)-39,41,43,45,47,49-hexakis[(2S)-2,3-dihydroxypropoxy]-36,38,40,42,44,46,48-heptamethoxy-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]nonatetracontan-37-yl]oxy]propane-1,2-diol?

The IUPAC name of (2S)-3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(azidomethyl)-39,41,43,45,47,49-hexakis[(2S)-2,3-dihydroxypropoxy]-36,38,40,42,44,46,48-heptamethoxy-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]nonatetracontan-37-yl]oxy]propane-1,2-diol (CID 11297917) is (2S)-3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(azidomethyl)-39,41,43,45,47,49-hexakis[(2S)-2,3-dihydroxypropoxy]-36,38,40,42,44,46,48-heptamethoxy-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]nonatetracontan-37-yl]oxy]propane-1,2-diol.

What is the SMILES notation for (2S)-3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(azidomethyl)-39,41,43,45,47,49-hexakis[(2S)-2,3-dihydroxypropoxy]-36,38,40,42,44,46,48-heptamethoxy-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]nonatetracontan-37-yl]oxy]propane-1,2-diol?

The canonical SMILES for (2S)-3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(azidomethyl)-39,41,43,45,47,49-hexakis[(2S)-2,3-dihydroxypropoxy]-36,38,40,42,44,46,48-heptamethoxy-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]nonatetracontan-37-yl]oxy]propane-1,2-diol is CO[C@@H]1[C@@H](OC[C@@H](O)CO)[C@H]2O[C@H]3[C@H](OC)[C@@H](OC[C@@H](O)CO)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC[C@@H](O)CO)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC[C@@H](O)CO)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC[C@@H](O)CO)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC[C@@H](O)CO)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC[C@@H](O)CO)[C@@H](O[C@@H]1[C@@H](CN=[N+]=[N-])O2)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 (2S)-3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(azidomethyl)-39,41,43,45,47,49-hexakis[(2S)-2,3-dihydroxypropoxy]-36,38,40,42,44,46,48-heptamethoxy-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]nonatetracontan-37-yl]oxy]propane-1,2-diol?

The InChIKey is ZZGAGMJVWPGPLX-ZSRQFNLWSA-N. The full InChI is InChI=1S/C70H119N21O42/c1-106-50-43-36(8-78-85-71)120-64(57(50)113-22-29(99)15-92)128-44-37(9-79-86-72)122-66(59(51(44)107-2)115-24-31(101)17-94)130-46-39(11-81-88-74)124-68(61(53(46)109-4)117-26-33(103)19-96)132-48-41(13-83-90-76)126-70(63(55(48)111-6)119-28-35(105)21-98)133-49-42(14-84-91-77)125-69(62(56(49)112-7)118-27-34(104)20-97)131-47-40(12-82-89-75)123-67(60(54(47)110-5)116-25-32(102)18-95)129-45-38(10-80-87-73)121-65(127-43)58(52(45)108-3)114-23-30(100)16-93/h29-70,92-105H,8-28H2,1-7H3/t29-,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-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+/m0/s1.

What are the key properties of (2S)-3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(azidomethyl)-39,41,43,45,47,49-hexakis[(2S)-2,3-dihydroxypropoxy]-36,38,40,42,44,46,48-heptamethoxy-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]nonatetracontan-37-yl]oxy]propane-1,2-diol?

(2S)-3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(azidomethyl)-39,41,43,45,47,49-hexakis[(2S)-2,3-dihydroxypropoxy]-36,38,40,42,44,46,48-heptamethoxy-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]nonatetracontan-37-yl]oxy]propane-1,2-diol has a molecular weight of 1926.83 g/mol, XLogP of -5.78, 49 rotatable bonds, 14 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(azidomethyl)-39,41,43,45,47,49-hexakis[(2S)-2,3-dihydroxypropoxy]-36,38,40,42,44,46,48-heptamethoxy-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]nonatetracontan-37-yl]oxy]propane-1,2-diol is sourced from PubChem (CID 11297917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).