(8S,9S,10R,13S,14S,17R)-17-[(5S)-5-ethyl-6-methylhepta-1,3-dien-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 162886842
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8S,9S,10R,13S,14S,17R)-17-[(5S)-5-ethyl-6-methylhepta-1,3-dien-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.8 |
| Molecular Formula | C29H44O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNNKVIHXBGJMHK-CYHUDVKQSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -6.011 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.36 |
| Compound Name | (8S,9S,10R,13S,14S,17R)-17-[(5S)-5-ethyl-6-methylhepta-1,3-dien-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.339 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.339 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 408.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.562554 |
| Inchi | InChI=1S/C29H44O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-19,21,24-27H,4,7,10-17H2,1-3,5-6H3/t21-,24+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | CC[C@H](C=CC(=C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pruinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aegilops Geniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cycas Beddomei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Iodes Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Syzygium Samarangense (Plant) Rel Props:Source_db:cmaup_ingredients