[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6aS,6bS,8aR,9S,10R,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylate
PubChem CID: 102135110
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6aS,6bS,8aR,9S,10R,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C35H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJBOLJCJRCCCPU-ZPXISVOXSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.262 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.839 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6aS,6bS,8aR,9S,10R,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 636.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.386102600000004 |
| Inchi | InChI=1S/C35H56O10/c1-18-10-13-35(30(42)45-29-27(41)26(40)25(39)22(16-36)44-29)15-14-31(2)19-8-9-23-32(3,12-11-24(38)33(23,4)17-37)20(19)6-7-21(31)28(35)34(18,5)43/h7,18-20,22-29,36-41,43H,6,8-17H2,1-5H3/t18-,19+,20+,22-,23-,24-,25-,26+,27-,28-,29+,31+,32-,33-,34-,35+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@]3([C@H]4CC[C@@H]5[C@@]([C@H]4CC=C3[C@@H]2[C@]1(C)O)(CC[C@H]([C@]5(C)CO)O)C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients