Also known as:
Chembl2373320, Schembl12459493, (1s,3r,6s,8r,11s,13r,16s,18r,21s,23r,26s,28r)-5,10,15,20,25,30-hexakis(hydroxymethyl)-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-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
Molecular Formula
C36H60O30
Molecular Weight
972.8 g/mol
InChI Key
HFHDHCJBZVLPGP-JSPYPFAESA-N
2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-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-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
2.1.2 InChI
InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7?,8?,9?,10?,11?,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1
2.1.3 InChI Key
HFHDHCJBZVLPGP-JSPYPFAESA-N
2.1.4 Canonical SMILES
C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O
2.1.5 Isomeric SMILES
C(C1[C@@H]2C(C([C@H](O1)O[C@@H]3C(O[C@@H](C(C3O)O)O[C@@H]4C(O[C@@H](C(C4O)O)O[C@@H]5C(O[C@@H](C(C5O)O)O[C@@H]6C(O[C@@H](C(C6O)O)O[C@@H]7C(O[C@H](O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms
1. Chembl2373320
2. Schembl12459493
3. (1s,3r,6s,8r,11s,13r,16s,18r,21s,23r,26s,28r)-5,10,15,20,25,30-hexakis(hydroxymethyl)-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-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
2.3 Create Date
3 Chemical and Physical Properties
| Molecular Weight |
972.8 g/mol |
| Molecular Formula |
C36H60O30
|
| XLogP3 | -12.9 |
|---|
| Hydrogen Bond Donor Count | 18 |
|---|
| Hydrogen Bond Acceptor Count | 30 |
|---|
| Rotatable Bond Count | 6 |
|---|
| Exact Mass | 972.31694049 g/mol |
|---|
| Monoisotopic Mass | 972.31694049 g/mol |
|---|
| Topological Polar Surface Area | 475 Ų |
|---|
| Heavy Atom Count | 66 |
|---|
| Formal Charge | 0 |
|---|
| Complexity | 1250 |
|---|
| Isotope Atom Count | 0 |
|---|
| Defined Atom Stereocenter Count | 12 |
|---|
| Undefined Atom Stereocenter Count | 18 |
|---|
| Defined Bond Stereocenter Count | 0 |
|---|
| Undefined Bond Stereocenter Count | 0 |
|---|
| Covalently Bonded Unit Count | 1 |
|---|
