(3S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2S,5R)-5-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 162933633
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2S,5R)-5-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C27H42O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNROHYHANPHBJO-NNUSOKIPSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.674 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.251 |
| Compound Name | (3S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2S,5R)-5-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.324 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 382.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.4717184 |
| Inchi | InChI=1S/C27H42O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-10,18-19,21,23-25,28H,6,11-17H2,1-5H3/b8-7+/t18-,19+,21+,23-,24-,25-,26+,27-/m1/s1 |
| Smiles | CC[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients