3-Hydroxy-10,13-dimethyl-17-[1-(2-methyl-3-propan-2-ylcyclopropyl)propan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-one
PubChem CID: 5318918
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-10,13-dimethyl-17-[1-(2-methyl-3-propan-2-ylcyclopropyl)propan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C29H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYEIJRKSMYAHGE-UHFFFAOYSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -6.998 |
| Rotatable Bond Count | 4.0 |
| Logd | 6.006 |
| Compound Name | 3-Hydroxy-10,13-dimethyl-17-[1-(2-methyl-3-propan-2-ylcyclopropyl)propan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.400047000000002 |
| Inchi | InChI=1S/C29H46O2/c1-16(2)26-18(4)20(26)15-17(3)21-9-10-22-19-7-8-24-27(31)25(30)12-14-29(24,6)23(19)11-13-28(21,22)5/h8,16-23,25-26,30H,7,9-15H2,1-6H3 |
| Smiles | CC1C(C1C(C)C)CC(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5=O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ulva Lactuca (Plant) Rel Props:Source_db:cmaup_ingredients