[(7R,8R,9S,10R,12S,13R,14R,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
PubChem CID: 162907274
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(7R,8R,9S,10R,12S,13R,14R,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C34H48O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLGUIWFPPDEEKG-UVZBEGCJSA-N |
| Fcsp3 | 0.7941176470588235 |
| Logs | -4.895 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.655 |
| Compound Name | [(7R,8R,9S,10R,12S,13R,14R,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.370650000000002 |
| Inchi | InChI=1S/C34H48O8/c1-18(27-17-32(7)30(4,5)41-34(9,40-27)42-32)23-10-11-24-29-25(16-28(33(23,24)8)39-20(3)36)31(6)13-12-22(37)14-21(31)15-26(29)38-19(2)35/h12-14,18,23-29H,10-11,15-17H2,1-9H3/t18-,23+,24+,25-,26+,27+,28-,29-,31-,32+,33+,34-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)OC(=O)C)OC(=O)C)C)[C@H]5C[C@@]6(C(O[C@](O5)(O6)C)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients