methyl (4aS,6aR,6aR,6bS,8aR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
PubChem CID: 162849261
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 828.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (4aS,6aR,6aR,6bS,8aR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 7.0 |
| Molecular Formula | C29H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUWLYPRDWJKQDM-NSBRSJJNSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -6.624 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.916 |
| Compound Name | methyl (4aS,6aR,6aR,6bS,8aR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,12a-pentamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.850040800000002 |
| Inchi | InChI=1S/C29H46O3/c1-25(2)13-15-29(24(31)32-6)16-14-27(4)21(22(29)18-25)7-8-23-26(3)11-10-20(30)17-19(26)9-12-28(23,27)5/h7,19-20,22-23,30H,8-18H2,1-6H3/t19-,20-,22+,23-,26-,27+,28+,29+/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C[C@H]1CC[C@]3([C@@H]2CC=C4[C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Serbica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alluaudia Ascendens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Centaurea Collina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Echinocereus Blanckii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euonymus Nanus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Millingtonia Hortensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Physostigma Venenosum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rabdosia Weisiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sinapis Nigra (Plant) Rel Props:Source_db:cmaup_ingredients