[(2S,3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
PubChem CID: 162994955
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2S,3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C30H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXDLUABFKYITFO-HTQDSHBFSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.317 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.893 |
| Compound Name | [(2S,3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.760983400000002 |
| Inchi | InChI=1S/C30H48O7/c1-16(2)17(3)12-26(34)29(7,35)25-9-11-30(36)20-13-22(32)21-14-23(33)24(37-18(4)31)15-27(21,5)19(20)8-10-28(25,30)6/h16,19-21,23-26,33-36H,3,8-15H2,1-2,4-7H3/t19-,20+,21+,23+,24-,25-,26+,27+,28+,29+,30+/m0/s1 |
| Smiles | CC(C)C(=C)C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@@H]([C@@H](C4)O)OC(=O)C)C)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients