[(E,3R,6R)-2-methyl-6-[(3S,6R,8S,9R,10R,13R,14R,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl] hydrogen sulfate
PubChem CID: 162972552
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| Topological Polar Surface Area | 232.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(E,3R,6R)-2-methyl-6-[(3S,6R,8S,9R,10R,13R,14R,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl] hydrogen sulfate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C32H52O13S |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYWPBNBKYYGNFF-ORSQRULCSA-N |
| Fcsp3 | 0.875 |
| Logs | -2.829 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.059 |
| Compound Name | [(E,3R,6R)-2-methyl-6-[(3S,6R,8S,9R,10R,13R,14R,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-en-3-yl] hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 676.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.313 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 676.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.420096400000003 |
| Inchi | InChI=1S/C32H52O13S/c1-15(2)21(45-46(40,41)42)7-6-16(3)23-25(36)26(37)28-31(23,5)11-9-22-30(4)10-8-17(12-18(30)19(33)13-32(22,28)39)44-29-27(38)24(35)20(34)14-43-29/h6-7,12,15-17,19-29,33-39H,8-11,13-14H2,1-5H3,(H,40,41,42)/b7-6+/t16-,17+,19-,20-,21+,22-,23+,24+,25-,26+,27-,28+,29+,30+,31-,32+/m1/s1 |
| Smiles | C[C@H](/C=C/[C@@H](C(C)C)OS(=O)(=O)O)[C@H]1[C@H]([C@@H]([C@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H](C4=C[C@H](CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Fragrantissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients