(2S,3S,4S,5R,6R)-6-[[2-carboxy-10-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 5317770
Connections displayed (default: 10).
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| Topological Polar Surface Area | 290.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[2-carboxy-10-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C42H62O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKBVWZAHWLLJRO-IAPCRSCMSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.992 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.992 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[2-carboxy-10-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 838.399 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 838.399 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 838.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.047334200000003 |
| Inchi | InChI=1S/C42H62O17/c1-37(2)20-10-11-42(7)21(39(20,4)15-19(43)31(37)59-35-28(49)24(45)26(47)30(58-35)33(52)53)9-8-17-18-14-40(5,36(54)55)22(16-38(18,3)12-13-41(17,42)6)56-34-27(48)23(44)25(46)29(57-34)32(50)51/h8-9,19-31,34-35,43-49H,10-16H2,1-7H3,(H,50,51)(H,52,53)(H,54,55)/t19?,20?,21?,22?,23-,24-,25-,26-,27+,28+,29-,30-,31?,34+,35-,38?,39?,40?,41?,42?/m0/s1 |
| Smiles | CC1(C2CCC3(C(C2(CC(C1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)C)C=CC5=C6CC(C(CC6(CCC53C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)(C)C(=O)O)C)C |
| Nring | 2.0 |
| 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 Glycyrrhiza Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients