(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID: 163027193
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 272.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C47H74O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIZCNSUTAXWWGQ-BQLKIXEFSA-N |
| Fcsp3 | 0.9148936170212766 |
| Logs | -3.457 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.293 |
| Compound Name | (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 910.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 910.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 911.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8318704000000015 |
| Inchi | InChI=1S/C47H74O17/c1-21-28(48)30(50)33(53)39(60-21)61-24-20-59-38(32(52)29(24)49)63-35-31(51)34(54)40(64-36(35)37(55)56)62-27-12-13-44(6)25(43(27,4)5)11-14-46(8)26(44)10-9-22-23-19-42(2,3)15-17-47(23,41(57)58)18-16-45(22,46)7/h9,21,23-36,38-40,48-54H,10-20H2,1-8H3,(H,55,56)(H,57,58)/t21-,23+,24+,25-,26+,27-,28-,29-,30+,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@@H]7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Polyanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients