1,8,9,10-tetrahydroxy-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxynaphtho[1,2-c]isochromen-6-one
PubChem CID: 60149220
Connections displayed (default: 10).
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| Topological Polar Surface Area | 266.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1,8,9,10-tetrahydroxy-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxynaphtho[1,2-c]isochromen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C29H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCGNSAHTLCWSJS-RBKVSZQXSA-N |
| Fcsp3 | 0.4137931034482758 |
| Logs | -3.771 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.134 |
| Compound Name | 1,8,9,10-tetrahydroxy-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxynaphtho[1,2-c]isochromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 634.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.444066600000004 |
| Inchi | InChI=1S/C29H30O16/c1-8-18(32)22(36)24(38)28(42-8)41-7-15-20(34)23(37)25(39)29(44-15)43-14-6-10-16-11(5-13(31)19(33)21(16)35)27(40)45-26(10)9-3-2-4-12(30)17(9)14/h2-6,8,15,18,20,22-25,28-39H,7H2,1H3/t8-,15+,18-,20+,22+,23-,24+,25+,28+,29+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C4C(=C5C(=C3)C6=C(C(=C(C=C6C(=O)O5)O)O)O)C=CC=C4O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients