(1S,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-30-(hydroxymethyl)-33,34,35,36,37,38,39,40,41,42-decamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32-diol

C51H90O30 — CID 102101442

About (1S,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-30-(hydroxymethyl)-33,34,35,36,37,38,39,40,41,42-decamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32-diol

(1S,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-30-(hydroxymethyl)-33,34,35,36,37,38,39,40,41,42-decamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32-diol (PubChem CID 102101442) has the molecular formula C51H90O30 and a molecular weight of 1183.25 g/mol. Its IUPAC name is (1S,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-30-(hydroxymethyl)-33,34,35,36,37,38,39,40,41,42-decamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32-diol.

Molecular Properties

• Compound Name: (1S,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-30-(hydroxymethyl)-33,34,35,36,37,38,39,40,41,42-decamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32-diol
• PubChem CID: 102101442
• Molecular Formula: C51H90O30
• Molecular Weight: 1183.25 g/mol
• Exact Mass: 1182.55
• IUPAC Name: (1S,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-30-(hydroxymethyl)-33,34,35,36,37,38,39,40,41,42-decamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32-diol
• 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](O)[C@@H](O)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]7CO)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC
• InChI: InChI=1S/C51H90O30/c1-55-17-23-31-36(60-6)42(66-12)48(72-23)79-33-25(19-57-3)74-50(44(68-14)38(33)62-8)81-35-27(21-59-5)75-51(45(69-15)40(35)64-10)80-34-26(20-58-4)73-49(43(67-13)39(34)63-9)78-32-24(18-56-2)71-47(41(65-11)37(32)61-7)76-30-22(16-52)70-46(77-31)29(54)28(30)53/h22-54H,16-21H2,1-15H3/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-/m1/s1
• InChIKey: LQQWAZWZBYUBMW-GSQKWBJSSA-N
• XLogP: -3.24
• TPSA: 309.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1183.25
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-30-(hydroxymethyl)-33,34,35,36,37,38,39,40,41,42-decamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32-diol?

The IUPAC name of (1S,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-30-(hydroxymethyl)-33,34,35,36,37,38,39,40,41,42-decamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32-diol (CID 102101442) is (1S,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-30-(hydroxymethyl)-33,34,35,36,37,38,39,40,41,42-decamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32-diol.

What is the SMILES notation for (1S,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-30-(hydroxymethyl)-33,34,35,36,37,38,39,40,41,42-decamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32-diol?

The canonical SMILES for (1S,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-30-(hydroxymethyl)-33,34,35,36,37,38,39,40,41,42-decamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32-diol 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](O)[C@@H](O)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]7CO)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC.

What is the InChIKey of (1S,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-30-(hydroxymethyl)-33,34,35,36,37,38,39,40,41,42-decamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32-diol?

The InChIKey is LQQWAZWZBYUBMW-GSQKWBJSSA-N. The full InChI is InChI=1S/C51H90O30/c1-55-17-23-31-36(60-6)42(66-12)48(72-23)79-33-25(19-57-3)74-50(44(68-14)38(33)62-8)81-35-27(21-59-5)75-51(45(69-15)40(35)64-10)80-34-26(20-58-4)73-49(43(67-13)39(34)63-9)78-32-24(18-56-2)71-47(41(65-11)37(32)61-7)76-30-22(16-52)70-46(77-31)29(54)28(30)53/h22-54H,16-21H2,1-15H3/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-/m1/s1.

What are the key properties of (1S,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-30-(hydroxymethyl)-33,34,35,36,37,38,39,40,41,42-decamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32-diol?

(1S,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-30-(hydroxymethyl)-33,34,35,36,37,38,39,40,41,42-decamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32-diol has a molecular weight of 1183.25 g/mol, XLogP of -3.24, 21 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-30-(hydroxymethyl)-33,34,35,36,37,38,39,40,41,42-decamethoxy-5,10,15,20,25-pentakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32-diol is sourced from PubChem (CID 102101442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).