[(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 163079541
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C28H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJWVRQICRBWPME-DULMFAGHSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -6.83 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.892 |
| Compound Name | [(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.982479600000001 |
| Inchi | InChI=1S/C28H44O2/c1-18(2)7-8-19(3)24-11-12-25-23-10-9-21-17-22(30-20(4)29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-19,22-26H,10-17H2,1-6H3/b8-7+/t19-,22-,23+,24+,25+,26+,27-,28+/m0/s1 |
| Smiles | C[C@@H](/C=C/C(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients