(8R,10R)-4,4,8,10,14-pentamethyl-17-[(5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 5317136
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (8R,10R)-4,4,8,10,14-pentamethyl-17-[(5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.2 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPFMZABILBNGEL-FSFABWMTSA-N |
| Fcsp3 | 0.9 |
| Logs | -6.089 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.843 |
| Compound Name | (8R,10R)-4,4,8,10,14-pentamethyl-17-[(5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.625314400000002 |
| Inchi | InChI=1S/C30H48O2/c1-19(2)22-12-18-30(8,32-22)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(31)26(3,4)23(27)13-17-29(24,28)7/h20-24H,1,9-18H2,2-8H3/t20?,21?,22-,23?,24?,27-,28?,29+,30?/m0/s1 |
| Smiles | CC(=C)[C@@H]1CCC(O1)(C)C2CCC3(C2CCC4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients