(1S,3R,8R,9R,11S,12S,15S,16R)-9-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-dione
PubChem CID: 162895997
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | GUHNCDVCONDVGR-HPDCMKKXSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | (1S,3R,8R,9R,11S,12S,15S,16R)-9-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,8R,9R,11S,12S,15S,16R)-9-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-dione |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.106896600000002 |
| Inchi | InChI=1S/C30H46O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17,19,21-23,31,34H,8-16H2,1-7H3/t17-,19+,21+,22+,23+,26-,27+,28-,29+,30-/m1/s1 |
| Smiles | C[C@]12CC[C@@]34C[C@@]35CCC(=O)C([C@@H]5[C@@H](C[C@H]4[C@@]1(CC(=O)[C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)C)O)(C)C |
| Xlogp | 3.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H46O5 |
- 1. Outgoing r'ship
FOUND_INto/from Aspilia Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Adsurgens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Barringtonia Acutangula (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Corydalis Densiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Craibiodendron Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dalbergia Congestiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Desmodium Canadense (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Embelia Ribes (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Khaya Grandifoliola (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Mabea Fistulifera (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Napoleonaea Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Schleichera Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Schultesia Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Triclisia Subcordata (Plant) Rel Props:Source_db:cmaup_ingredients