(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,7-dihydroxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
PubChem CID: 10939065
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| Compound Synonyms | SCHEMBL9697305 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,7-dihydroxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C26H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBXYLMVLLSYZLN-ILLINABOSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.801 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.198 |
| Compound Name | (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,7-dihydroxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 438.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.379523800000001 |
| Inchi | InChI=1S/C26H46O5/c1-15(4-5-17(28)9-11-27)19-6-7-20-24-21(14-23(31)26(19,20)3)25(2)10-8-18(29)12-16(25)13-22(24)30/h15-24,27-31H,4-14H2,1-3H3/t15-,16+,17-,18-,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1 |
| Smiles | C[C@H](CC[C@H](CCO)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients