(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroperoxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID: 162933314
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroperoxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene |
| Prediction Hob | 1.0 |
| Xlogp | 7.5 |
| Molecular Formula | C28H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LESGHGUKCRHTCP-NBEWGGKZSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -6.325 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.57 |
| Compound Name | (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3-hydroperoxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene |
| 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 | -6.780879600000002 |
| Inchi | InChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(30-29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22+,24-,25+,26+,27+,28-/m1/s1 |
| Smiles | C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OO)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Adenophora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Selaginella Involvens (Plant) Rel Props:Source_db:cmaup_ingredients