Also known as:
65995-64-4, Mls000697664, Nsc636591, Smr000445568, 3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone, 4,6-(s,s)-gallagyl-d-glucose
Molecular Formula
C34H22O22
Molecular Weight
782.5 g/mol
InChI Key
IQHIEHIKNWLKFB-UHFFFAOYSA-N
3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0,.0,.0,.0,.0,.0,]nonatriaconta-1(39),2,4,6,19(24),20,22,25,27,31,33,37-dodecaene-8,18,30,35-tetrone is a natural product found in Terminalia with data available.
2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone
2.1.2 InChI
InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2
2.1.3 InChI Key
IQHIEHIKNWLKFB-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O
2.2 Synonyms
2.2.1 MeSH Synonyms
1. 4,6-(s,s)-gallagyl-d-glucose
2. Punicalin Isomer
3. Punicalin Isomer
2.2.2 Depositor-Supplied Synonyms
1. 65995-64-4
2. Mls000697664
3. Nsc636591
4. Smr000445568
5. 3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone
6. 4,6-(s,s)-gallagyl-d-glucose
7. Gn-30
8. 4,6-gallagylglucose
9. 4,6-gallagyl-d-glucose
10. Chembl416615
11. Bdbm33024
12. Cid_5388496
13. Nsc-636591
14. Ncgc00247632-01
15. As-79878
16. Ft-0686690
17. Q7260202
2.3 Create Date
3 Chemical and Physical Properties
| Molecular Weight |
782.5 g/mol |
| Molecular Formula |
C34H22O22
|
| XLogP3 | -0.3 |
|---|
| Hydrogen Bond Donor Count | 13 |
|---|
| Hydrogen Bond Acceptor Count | 22 |
|---|
| Rotatable Bond Count | 0 |
|---|
| Exact Mass | 782.06027233 g/mol |
|---|
| Monoisotopic Mass | 782.06027233 g/mol |
|---|
| Topological Polar Surface Area | 377 Ų |
|---|
| Heavy Atom Count | 56 |
|---|
| Formal Charge | 0 |
|---|
| Complexity | 1580 |
|---|
| Isotope Atom Count | 0 |
|---|
| Defined Atom Stereocenter Count | 0 |
|---|
| Undefined Atom Stereocenter Count | 5 |
|---|
| Defined Bond Stereocenter Count | 0 |
|---|
| Undefined Bond Stereocenter Count | 0 |
|---|
| Covalently Bonded Unit Count | 1 |
|---|
