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

C61H104O37 — CID 14464266

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

(1R,3S,5S,6S,8R,10R,11R,13R,15R,16R,18R,20R,21R,23S,25S,26S,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,30,35-pentakis(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-5,25-dicarboxylic acid (PubChem CID 14464266) has the molecular formula C61H104O37 and a molecular weight of 1429.47 g/mol. Its IUPAC name is (1R,3S,5S,6S,8R,10R,11R,13R,15R,16R,18R,20R,21R,23S,25S,26S,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,30,35-pentakis(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-5,25-dicarboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,5S,6S,8R,10R,11R,13R,15R,16R,18R,20R,21R,23S,25S,26S,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,30,35-pentakis(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-5,25-dicarboxylic acid
• PubChem CID: 14464266
• Molecular Formula: C61H104O37
• Molecular Weight: 1429.47 g/mol
• Exact Mass: 1428.63
• IUPAC Name: (1R,3S,5S,6S,8R,10R,11R,13R,15R,16R,18R,20R,21R,23S,25S,26S,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,30,35-pentakis(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-5,25-dicarboxylic acid
• SMILES: COC[C@H]1O[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](OC)[C@H]2OC)O[C@@H]8C(=O)O)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4C(=O)O)O[C@@H]3COC
• InChI: InChI=1S/C61H104O37/c1-66-20-25-30-35(71-6)46(78-13)55(85-25)91-31-26(21-67-2)88-58(49(81-16)36(31)72-7)95-42-40(76-11)52(84-19)61(98-44(42)53(62)63)94-34-29(24-70-5)87-57(48(80-15)39(34)75-10)92-32-27(22-68-3)89-59(50(82-17)37(32)73-8)96-43-41(77-12)51(83-18)60(97-45(43)54(64)65)93-33-28(23-69-4)86-56(90-30)47(79-14)38(33)74-9/h25-52,55-61H,20-24H2,1-19H3,(H,62,63)(H,64,65)/t25-,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-,55-,56-,57-,58-,59-,60+,61+/m1/s1
• InChIKey: AAQXHFZHOZXTFA-QYCHZWOYSA-N
• XLogP: -2.62
• TPSA: 379.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 26
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1429.47
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

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

The IUPAC name of (1R,3S,5S,6S,8R,10R,11R,13R,15R,16R,18R,20R,21R,23S,25S,26S,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,30,35-pentakis(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-5,25-dicarboxylic acid (CID 14464266) is (1R,3S,5S,6S,8R,10R,11R,13R,15R,16R,18R,20R,21R,23S,25S,26S,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,30,35-pentakis(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-5,25-dicarboxylic acid.

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

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

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

The InChIKey is AAQXHFZHOZXTFA-QYCHZWOYSA-N. The full InChI is InChI=1S/C61H104O37/c1-66-20-25-30-35(71-6)46(78-13)55(85-25)91-31-26(21-67-2)88-58(49(81-16)36(31)72-7)95-42-40(76-11)52(84-19)61(98-44(42)53(62)63)94-34-29(24-70-5)87-57(48(80-15)39(34)75-10)92-32-27(22-68-3)89-59(50(82-17)37(32)73-8)96-43-41(77-12)51(83-18)60(97-45(43)54(64)65)93-33-28(23-69-4)86-56(90-30)47(79-14)38(33)74-9/h25-52,55-61H,20-24H2,1-19H3,(H,62,63)(H,64,65)/t25-,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-,55-,56-,57-,58-,59-,60+,61+/m1/s1.

What are the key properties of (1R,3S,5S,6S,8R,10R,11R,13R,15R,16R,18R,20R,21R,23S,25S,26S,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,30,35-pentakis(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-5,25-dicarboxylic acid?

(1R,3S,5S,6S,8R,10R,11R,13R,15R,16R,18R,20R,21R,23S,25S,26S,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,30,35-pentakis(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-5,25-dicarboxylic acid has a molecular weight of 1429.47 g/mol, XLogP of -2.62, 26 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5S,6S,8R,10R,11R,13R,15R,16R,18R,20R,21R,23S,25S,26S,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,30,35-pentakis(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-5,25-dicarboxylic acid is sourced from PubChem (CID 14464266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).