(2R,3R,4R,5S,6R)-6-[(2S,3S,4R,5R,6S)-2-[[(2S,4aR,6aR,6bS,8aS,11R,12aR,14aS,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 162976263
Connections displayed (default: 10).
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| Topological Polar Surface Area | 250.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2R,3R,4R,5S,6R)-6-[(2S,3S,4R,5R,6S)-2-[[(2S,4aR,6aR,6bS,8aS,11R,12aR,14aS,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C42H64O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTAJIXDZFCRWBR-JZANXTRGSA-N |
| Fcsp3 | 0.8809523809523809 |
| Logs | -2.984 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.954 |
| Compound Name | (2R,3R,4R,5S,6R)-6-[(2S,3S,4R,5R,6S)-2-[[(2S,4aR,6aR,6bS,8aS,11R,12aR,14aS,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 808.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 808.425 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 808.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.825345800000006 |
| Inchi | InChI=1S/C42H64O15/c1-37(2)16-19(54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49)17-40(5)22(37)10-11-42(7)23(40)9-8-20-21-18-39(4,36(52)53)13-12-38(21,3)14-15-41(20,42)6/h8,19,21-31,34-35,43-47H,9-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t19-,21-,22+,23-,24+,25+,26+,27+,28-,29+,30-,31-,34-,35-,38+,39+,40-,41+,42+/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]([C@@]3(CC2)C)(CC[C@H]5[C@@]4(C[C@H](CC5(C)C)O[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@H]([C@@H]([C@H]([C@@H](O7)C(=O)O)O)O)O)C)C)(C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients