methyl (2R,4aS,6aR,6aR,6bR,8aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,8a,9,14a-heptamethyl-7,11-dioxo-1,3,4,5,6,6b,8,13,14,14b-decahydropicene-2-carboxylate
PubChem CID: 162877441
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (2R,4aS,6aR,6aR,6bR,8aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,8a,9,14a-heptamethyl-7,11-dioxo-1,3,4,5,6,6b,8,13,14,14b-decahydropicene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C31H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCLJZXFQWBTOKB-KVYOIVLLSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -5.352 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.791 |
| Compound Name | methyl (2R,4aS,6aR,6aR,6bR,8aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,8a,9,14a-heptamethyl-7,11-dioxo-1,3,4,5,6,6b,8,13,14,14b-decahydropicene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 496.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.580065600000002 |
| Inchi | InChI=1S/C31H44O5/c1-18-23(34)19(32)15-21-28(4)12-14-30(6)22-17-27(3,25(35)36-8)10-9-26(22,2)11-13-31(30,7)24(28)20(33)16-29(18,21)5/h15,22,24,34H,9-14,16-17H2,1-8H3/t22-,24+,26-,27-,28+,29-,30+,31-/m1/s1 |
| Smiles | CC1=C(C(=O)C=C2[C@@]1(CC(=O)[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bidens Cernua (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crucianella Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Cheiradenia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Iris Pallida (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Kadsura Heteroclita (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Maytenus Apurimacensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pentzia Calva (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Plazia Daphnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Solidago Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Symphonia Globulifera (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Tetracera Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients