(5R,8R,9S,10R,13R,14S,17R)-9-ethyl-4,4,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 162945474
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5R,8R,9S,10R,13R,14S,17R)-9-ethyl-4,4,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.4 |
| Molecular Formula | C31H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDTIDJDMSJTMJX-XLFRANPHSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -7.291 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.763 |
| Compound Name | (5R,8R,9S,10R,13R,14S,17R)-9-ethyl-4,4,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.769487200000002 |
| Inchi | InChI=1S/C31H52O/c1-9-31-20-19-29(7)23(22(4)12-10-11-21(2)3)17-18-30(29,8)26(31)15-13-24-25(31)14-16-27(32)28(24,5)6/h11,22-26H,9-10,12-20H2,1-8H3/t22-,23-,24-,25-,26+,29-,30+,31+/m1/s1 |
| Smiles | CC[C@@]12CC[C@@]3([C@H](CC[C@]3([C@@H]1CC[C@@H]4[C@H]2CCC(=O)C4(C)C)C)[C@H](C)CCC=C(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients