(1R,3AS,3BS,9AR,9BS,11AR)-1-[(2R,3E,5S)-5-Ethyl-6-methylhept-3-EN-2-YL]-9A,11A-dimethyl-1H,2H,3H,3AH,3BH,4H,5H,8H,9H,9BH,10H,11H-cyclopenta[A]phenanthren-7-one
PubChem CID: 5491386
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| Compound Synonyms | Stigmasta-4,22-dien-3-one, (1R,3AS,3BS,9AR,9BS,11AR)-1-[(2R,3E,5S)-5-ETHYL-6-METHYLHEPT-3-EN-2-YL]-9A,11A-DIMETHYL-1H,2H,3H,3AH,3BH,4H,5H,8H,9H,9BH,10H,11H-CYCLOPENTA[A]PHENANTHREN-7-ONE, SCHEMBL873732 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C29H46O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKGZDUKUQPPHFM-XJZKHKOHSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -6.278 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.367 |
| Compound Name | (1R,3AS,3BS,9AR,9BS,11AR)-1-[(2R,3E,5S)-5-Ethyl-6-methylhept-3-EN-2-YL]-9A,11A-dimethyl-1H,2H,3H,3AH,3BH,4H,5H,8H,9H,9BH,10H,11H-cyclopenta[A]phenanthren-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 410.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.423853200000001 |
| Inchi | InChI=1S/C29H46O/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/h8-9,18-21,24-27H,7,10-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | CC[C@H](C=C[C@@H](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 Aeonium Cuneatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anemone Coronaria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Asplenium Ruprechtii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Astroloma Humifusum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eugenia Exsucca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lithospermum Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rhinacanthus Nasutus (Plant) Rel Props:Source_db:cmaup_ingredients