Also known as:
19086-75-0, 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione, Ba7jcc4u52, Nsc297536, Nsc-297536, Unii-ba7jcc4u52
Molecular Formula
C27H20O18
Molecular Weight
632.4 g/mol
InChI Key
PPUHUWSVCUJGTD-UHFFFAOYSA-N
7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1,.0,.0,.0,]nonacosa-5,7,9,11,13,15(28),16(21),17,19-nonaene-4,22,27-trione is a natural product found in Quercus salicina, Melaleuca quinquenervia, and Terminalia phillyreifolia with data available.
2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione
2.1.2 InChI
InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2
2.1.3 InChI Key
PPUHUWSVCUJGTD-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=C2C(=C(C(=C1O)O)O)C3=C4C(=C(C(=C3O)O)O)C5=C6C(=C(C(=C5O)O)O)C(C(C(C(C(OC2=O)CO)O)OC4=O)OC6=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms
1. 19086-75-0
2. 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione
3. Ba7jcc4u52
4. Nsc297536
5. Nsc-297536
6. Unii-ba7jcc4u52
7. Schembl12478165
8. Dtxsid901029284
9. Nsc 297536
10. Q5049587
2.3 Create Date
3 Chemical and Physical Properties
| Molecular Weight |
632.4 g/mol |
| Molecular Formula |
C27H20O18
|
| XLogP3 | -0.5 |
|---|
| Hydrogen Bond Donor Count | 12 |
|---|
| Hydrogen Bond Acceptor Count | 18 |
|---|
| Rotatable Bond Count | 1 |
|---|
| Exact Mass | 632.06496378 g/mol |
|---|
| Monoisotopic Mass | 632.06496378 g/mol |
|---|
| Topological Polar Surface Area | 322 Ų |
|---|
| Heavy Atom Count | 45 |
|---|
| Formal Charge | 0 |
|---|
| Complexity | 1180 |
|---|
| 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 |
|---|
