(2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 49871419
Connections displayed (default: 10).
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| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C36H56O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQYXYJWZICEBBS-XMCZRVDCSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.269 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.194 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.392 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 632.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.755377000000005 |
| Inchi | InChI=1S/C36H56O9/c1-18(2)19-10-15-36(31(42)43)17-16-34(6)20(24(19)36)8-9-22-33(5)13-12-23(32(3,4)21(33)11-14-35(22,34)7)44-30-27(39)25(37)26(38)28(45-30)29(40)41/h19-28,30,37-39H,1,8-17H2,2-7H3,(H,40,41)(H,42,43)/t19-,20+,21-,22+,23-,24+,25-,26-,27+,28-,30+,33-,34+,35+,36-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carex Kobomugi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fraxinus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hydnocarpus Wightiana (Plant) Rel Props:Source_db:cmaup_ingredients