(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID: 162854139
Connections displayed (default: 10).
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| Topological Polar Surface Area | 53.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C28H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEKARFIZRJHOEJ-PUXJUYAFSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -3.494 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.942 |
| Compound Name | (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 430.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.979072600000001 |
| Inchi | InChI=1S/C28H46O3/c1-17(2)28(16-31-28)13-8-18(3)21-6-7-22-25-23(10-12-27(21,22)5)26(4)11-9-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,29-30H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-,28+/m1/s1 |
| Smiles | C[C@H](CC[C@]1(CO1)C(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4(CC[C@@H](C5)O)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Quadrifarium (Plant) Rel Props:Source_db:cmaup_ingredients