(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
PubChem CID: 24179959
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C35H54O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXJCPZYEMVPDFE-MQVHPIAMSA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -3.617 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.267 |
| Compound Name | (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.377 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 618.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.348409600000003 |
| Inchi | InChI=1S/C35H54O9/c1-30(2)13-15-35(29(41)42)16-14-32(4)19(20(35)17-30)7-8-22-31(3)11-10-24(44-27-26(38)25(37)21(36)18-43-27)34(6,28(39)40)23(31)9-12-33(22,32)5/h7,20-27,36-38H,8-18H2,1-6H3,(H,39,40)(H,41,42)/t20-,21-,22+,23+,24-,25-,26+,27-,31+,32+,33+,34-,35-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Breynia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients