(9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 53325645
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1668098 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 9.5 |
| Molecular Formula | C30H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYAWSDGOPQRREN-VNYVIHJJSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -7.267 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.798 |
| Compound Name | (9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 424.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.147120600000001 |
| Inchi | InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h12,16-17,20-23,25H,9-11,13-15,18-19H2,1-8H3/t21-,22-,23-,25?,28+,29-,30+/m0/s1 |
| Smiles | C[C@@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CCC4[C@@]3(C=CC(=O)C4(C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Capitata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cornus Controversa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Cornus Kousa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cornus Macrophylla (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Cornus Sanguinea (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Cornus Walteri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all