(2S,3S,4R,5R)-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-2,3,4,5-tetrahydropyran-1-ium-2-carboxylic acid
PubChem CID: 11968520
Connections displayed (default: 10).
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| Topological Polar Surface Area | 259.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3S,4R,5R)-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-2,3,4,5-tetrahydropyran-1-ium-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C42H61O16+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFOWZHHJGPFJOO-AXWGKNCXSA-O |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.304 |
| Rotatable Bond Count | 7.0 |
| Logd | -2.648 |
| Compound Name | (2S,3S,4R,5R)-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-2,3,4,5-tetrahydropyran-1-ium-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 821.396 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 821.396 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 821.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.856690800000006 |
| Inchi | InChI=1S/C42H60O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-34-27(48)25(46)28(30(58-34)33(51)52)56-35-26(47)23(44)24(45)29(57-35)32(49)50/h16,19,21-31,35,44-48H,8-15,17H2,1-7H3,(H2-,49,50,51,52,53,54)/p+1/t19?,21?,22?,23-,24-,25+,26+,27+,28-,29-,30-,31?,35+,38?,39?,40?,41?,42?/m0/s1 |
| Smiles | CC1(C2CCC3(C(C2(CCC1OC4=[O+][C@@H]([C@H]([C@@H]([C@H]4O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients