[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10,15,20,25,30-pentakis(hydroxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(prop-2-enoxy)-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]dotetracontan-5-yl]methanol

C72H108O30 — CID 170897831

About [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10,15,20,25,30-pentakis(hydroxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(prop-2-enoxy)-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]dotetracontan-5-yl]methanol

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10,15,20,25,30-pentakis(hydroxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(prop-2-enoxy)-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]dotetracontan-5-yl]methanol (PubChem CID 170897831) has the molecular formula C72H108O30 and a molecular weight of 1453.63 g/mol. Its IUPAC name is [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10,15,20,25,30-pentakis(hydroxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(prop-2-enoxy)-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]dotetracontan-5-yl]methanol.

Molecular Properties

• Compound Name: [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10,15,20,25,30-pentakis(hydroxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(prop-2-enoxy)-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]dotetracontan-5-yl]methanol
• PubChem CID: 170897831
• Molecular Formula: C72H108O30
• Molecular Weight: 1453.63 g/mol
• Exact Mass: 1452.69
• IUPAC Name: [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10,15,20,25,30-pentakis(hydroxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(prop-2-enoxy)-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]dotetracontan-5-yl]methanol
• SMILES: C=CCO[C@@H]1[C@@H](OCC=C)[C@H]2O[C@H]3[C@H](OCC=C)[C@@H](OCC=C)[C@@H](O[C@H]4[C@H](OCC=C)[C@@H](OCC=C)[C@@H](O[C@H]5[C@H](OCC=C)[C@@H](OCC=C)[C@@H](O[C@H]6[C@H](OCC=C)[C@@H](OCC=C)[C@@H](O[C@H]7[C@H](OCC=C)[C@@H](OCC=C)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
• InChI: InChI=1S/C72H108O30/c1-13-25-79-55-49-43(37-73)91-67(61(55)85-31-19-7)98-50-44(38-74)93-69(63(87-33-21-9)56(50)80-26-14-2)100-52-46(40-76)95-71(65(89-35-23-11)58(52)82-28-16-4)102-54-48(42-78)96-72(66(90-36-24-12)60(54)84-30-18-6)101-53-47(41-77)94-70(64(88-34-22-10)59(53)83-29-17-5)99-51-45(39-75)92-68(97-49)62(86-32-20-8)57(51)81-27-15-3/h13-24,43-78H,1-12,25-42H2/t43-,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-,71-,72-/m1/s1
• InChIKey: QEOYKSIKWAXXHX-WLPBKHADSA-N
• XLogP: 1.47
• TPSA: 342.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 42
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.63
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10,15,20,25,30-pentakis(hydroxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(prop-2-enoxy)-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]dotetracontan-5-yl]methanol?

The IUPAC name of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10,15,20,25,30-pentakis(hydroxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(prop-2-enoxy)-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]dotetracontan-5-yl]methanol (CID 170897831) is [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10,15,20,25,30-pentakis(hydroxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(prop-2-enoxy)-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]dotetracontan-5-yl]methanol.

What is the SMILES notation for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10,15,20,25,30-pentakis(hydroxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(prop-2-enoxy)-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]dotetracontan-5-yl]methanol?

The canonical SMILES for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10,15,20,25,30-pentakis(hydroxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(prop-2-enoxy)-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]dotetracontan-5-yl]methanol is C=CCO[C@@H]1[C@@H](OCC=C)[C@H]2O[C@H]3[C@H](OCC=C)[C@@H](OCC=C)[C@@H](O[C@H]4[C@H](OCC=C)[C@@H](OCC=C)[C@@H](O[C@H]5[C@H](OCC=C)[C@@H](OCC=C)[C@@H](O[C@H]6[C@H](OCC=C)[C@@H](OCC=C)[C@@H](O[C@H]7[C@H](OCC=C)[C@@H](OCC=C)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO.

What is the InChIKey of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10,15,20,25,30-pentakis(hydroxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(prop-2-enoxy)-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]dotetracontan-5-yl]methanol?

The InChIKey is QEOYKSIKWAXXHX-WLPBKHADSA-N. The full InChI is InChI=1S/C72H108O30/c1-13-25-79-55-49-43(37-73)91-67(61(55)85-31-19-7)98-50-44(38-74)93-69(63(87-33-21-9)56(50)80-26-14-2)100-52-46(40-76)95-71(65(89-35-23-11)58(52)82-28-16-4)102-54-48(42-78)96-72(66(90-36-24-12)60(54)84-30-18-6)101-53-47(41-77)94-70(64(88-34-22-10)59(53)83-29-17-5)99-51-45(39-75)92-68(97-49)62(86-32-20-8)57(51)81-27-15-3/h13-24,43-78H,1-12,25-42H2/t43-,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-,71-,72-/m1/s1.

What are the key properties of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10,15,20,25,30-pentakis(hydroxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(prop-2-enoxy)-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]dotetracontan-5-yl]methanol?

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10,15,20,25,30-pentakis(hydroxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(prop-2-enoxy)-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]dotetracontan-5-yl]methanol has a molecular weight of 1453.63 g/mol, XLogP of 1.47, 42 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10,15,20,25,30-pentakis(hydroxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(prop-2-enoxy)-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]dotetracontan-5-yl]methanol is sourced from PubChem (CID 170897831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).