(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44R,45R,46R,47S,48S,49S)-36,37,38,39,40,41,42,43,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-44-oct-7-enoxy-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

C70H124O35 — CID 21457120

About (1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44R,45R,46R,47S,48S,49S)-36,37,38,39,40,41,42,43,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-44-oct-7-enoxy-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

(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44R,45R,46R,47S,48S,49S)-36,37,38,39,40,41,42,43,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-44-oct-7-enoxy-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 (PubChem CID 21457120) has the molecular formula C70H124O35 and a molecular weight of 1525.73 g/mol. Its IUPAC name is (1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44R,45R,46R,47S,48S,49S)-36,37,38,39,40,41,42,43,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-44-oct-7-enoxy-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.

Molecular Properties

• Compound Name: (1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44R,45R,46R,47S,48S,49S)-36,37,38,39,40,41,42,43,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-44-oct-7-enoxy-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
• PubChem CID: 21457120
• Molecular Formula: C70H124O35
• Molecular Weight: 1525.73 g/mol
• Exact Mass: 1524.79
• IUPAC Name: (1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44R,45R,46R,47S,48S,49S)-36,37,38,39,40,41,42,43,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-44-oct-7-enoxy-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
• SMILES: C=CCCCCCCO[C@H]1[C@@H](OC)[C@H]2O[C@H]3[C@@H](OC)[C@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]1[C@H](COC)O2)O[C@H]8COC)O[C@H]7COC)O[C@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC
• InChI: InChI=1S/C70H124O35/c1-22-23-24-25-26-27-28-91-56-49-42(35-77-8)98-70(63(56)90-21)104-48-41(34-76-7)96-68(61(88-19)55(48)83-14)102-46-39(32-74-5)94-66(59(86-17)53(46)81-12)100-44-37(30-72-3)92-64(57(84-15)51(44)79-10)99-43-36(29-71-2)93-65(58(85-16)50(43)78-9)101-45-38(31-73-4)95-67(60(87-18)52(45)80-11)103-47-40(33-75-6)97-69(105-49)62(89-20)54(47)82-13/h22,36-70H,1,23-35H2,2-21H3/t36-,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: RLAVHZJHRQFRPJ-DQDCAXEESA-N
• XLogP: 1.01
• TPSA: 323.05 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1525.73
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44R,45R,46R,47S,48S,49S)-36,37,38,39,40,41,42,43,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-44-oct-7-enoxy-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?

The IUPAC name of (1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44R,45R,46R,47S,48S,49S)-36,37,38,39,40,41,42,43,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-44-oct-7-enoxy-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 (CID 21457120) is (1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44R,45R,46R,47S,48S,49S)-36,37,38,39,40,41,42,43,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-44-oct-7-enoxy-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.

What is the SMILES notation for (1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44R,45R,46R,47S,48S,49S)-36,37,38,39,40,41,42,43,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-44-oct-7-enoxy-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?

The canonical SMILES for (1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44R,45R,46R,47S,48S,49S)-36,37,38,39,40,41,42,43,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-44-oct-7-enoxy-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 is C=CCCCCCCO[C@H]1[C@@H](OC)[C@H]2O[C@H]3[C@@H](OC)[C@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]1[C@H](COC)O2)O[C@H]8COC)O[C@H]7COC)O[C@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC.

What is the InChIKey of (1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44R,45R,46R,47S,48S,49S)-36,37,38,39,40,41,42,43,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-44-oct-7-enoxy-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?

The InChIKey is RLAVHZJHRQFRPJ-DQDCAXEESA-N. The full InChI is InChI=1S/C70H124O35/c1-22-23-24-25-26-27-28-91-56-49-42(35-77-8)98-70(63(56)90-21)104-48-41(34-76-7)96-68(61(88-19)55(48)83-14)102-46-39(32-74-5)94-66(59(86-17)53(46)81-12)100-44-37(30-72-3)92-64(57(84-15)51(44)79-10)99-43-36(29-71-2)93-65(58(85-16)50(43)78-9)101-45-38(31-73-4)95-67(60(87-18)52(45)80-11)103-47-40(33-75-6)97-69(105-49)62(89-20)54(47)82-13/h22,36-70H,1,23-35H2,2-21H3/t36-,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 (1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44R,45R,46R,47S,48S,49S)-36,37,38,39,40,41,42,43,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-44-oct-7-enoxy-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?

(1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44R,45R,46R,47S,48S,49S)-36,37,38,39,40,41,42,43,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-44-oct-7-enoxy-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 has a molecular weight of 1525.73 g/mol, XLogP of 1.01, 35 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,5R,6R,8R,10R,11R,13R,15S,16R,18R,20S,21R,23R,25S,26R,28R,30S,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44R,45R,46R,47S,48S,49S)-36,37,38,39,40,41,42,43,45,46,47,48,49-tridecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-44-oct-7-enoxy-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 is sourced from PubChem (CID 21457120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).