(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,6S)-2-[[(3S,4S,6aR,8aS,11S,14bS)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 11968702
Connections displayed (default: 10).
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| Topological Polar Surface Area | 270.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,6S)-2-[[(3S,4S,6aR,8aS,11S,14bS)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C42H62O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPBGQSWRSQPGCF-PIOCFCGTSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.2 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.105 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,6S)-2-[[(3S,4S,6aR,8aS,11S,14bS)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 822.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 822.404 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 822.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.455440400000006 |
| Inchi | InChI=1S/C42H62O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7-8,21-31,34-35,43-48H,9-18H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)/t21?,22?,23-,24-,25-,26?,27-,28+,29-,30-,31+,34-,35+,37+,38-,39-,40+,41?,42+/m0/s1 |
| Smiles | C[C@]12CC[C@](CC1=C3C=CC4[C@]5(CC[C@@H]([C@](C5CC[C@]4(C3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H](C([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(=O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients