(3S,9R,10R,13S,14S,17S)-17-[(2S,4R)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 53323674
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1668103 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,9R,10R,13S,14S,17S)-17-[(2S,4R)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C31H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMYFKSGATOJENB-LRTLWCEFSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -6.247 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.536 |
| Compound Name | (3S,9R,10R,13S,14S,17S)-17-[(2S,4R)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.665381 |
| Inchi | InChI=1S/C31H52O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,18,21-24,26-27,32H,11-17,19H2,1-9H3/t21-,22-,23-,24-,26?,27-,29+,30-,31+/m0/s1 |
| Smiles | C[C@@H](C[C@H](C=C(C)C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H](C4(C)C)O)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