(3-beta,12-alpha,22E,24S)-ergost-22-ene-3,12,241-triol-12,24-bis(hydrogen sulfate)
PubChem CID: 6299167
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| Compound Synonyms | (3-beta,12-alpha,22E,24S)-ergost-22-ene-3,12,241-triol-12,24-bis(hydrogen sulfate) |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,8R,9S,10R,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(E,2R,5S)-6-methyl-5-(sulfonatooxymethyl)hept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C28H44O9S2-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGGDEWSMSAOHNL-CEQZYYCWSA-L |
| Fcsp3 | 0.8571428571428571 |
| Logs | -0.761 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.749 |
| Compound Name | (3-beta,12-alpha,22E,24S)-ergost-22-ene-3,12,241-triol-12,24-bis(hydrogen sulfate) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.243 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 588.243 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 588.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.844867000000002 |
| Inchi | InChI=1S/C28H46O9S2/c1-17(2)19(16-36-38(30,31)32)7-6-18(3)23-10-11-24-22-9-8-20-14-21(37-39(33,34)35)12-13-27(20,4)25(22)15-26(29)28(23,24)5/h6-8,17-19,21-26,29H,9-16H2,1-5H3,(H,30,31,32)(H,33,34,35)/p-2/b7-6+/t18-,19+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1 |
| Smiles | C[C@H](/C=C/[C@@H](COS(=O)(=O)[O-])C(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients