Rugulosin + form
PubChem CID: 162929215
Connections displayed (default: 10).
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| Compound Synonyms | Rugulosin + form, 23537-16-8 |
|---|---|
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,13S,14S,15S,16S,17R,28R)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C30H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFDPVUTXKUGISP-LPXLFGJDSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.708 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.879 |
| Compound Name | Rugulosin + form |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.175175200000003 |
| Inchi | InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15-,16-,19+,20+,23-,24+,29+,30+/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=C3C(=O)[C@@H]4[C@@H]([C@@H]5[C@@]3(C2=O)[C@H]6[C@H]([C@@H]5[C@]47C(=C(C8=C(C7=O)C=C(C=C8O)C)O)C6=O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyrtomium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Haplophyllum Tuberculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Kyllinga Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients