methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,6b,7,13,14,14b-decahydropicene-2-carboxylate
PubChem CID: 162899148
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,6b,7,13,14,14b-decahydropicene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWRJXVVGUKGUAW-ISDJXUMGSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.923 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.542 |
| Compound Name | methyl (2R,4aS,6aR,6aR,6bR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,6b,7,13,14,14b-decahydropicene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.294055342857146 |
| Inchi | InChI=1S/C30H42O5/c1-17-23-18(14-20(32)24(17)33)28(4)11-13-30(6)22-16-27(3,25(34)35-7)9-8-26(22,2)10-12-29(30,5)21(28)15-19(23)31/h14,21-22,32-33H,8-13,15-16H2,1-7H3/t21-,22+,26+,27+,28-,29+,30-/m0/s1 |
| Smiles | CC1=C2C(=O)C[C@H]3[C@](C2=CC(=C1O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C |
| 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