(4aS,6aS,6bR,8aR,10S,12aR,14aS,14bS)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 162903734
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6aS,6bR,8aR,10S,12aR,14aS,14bS)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C32H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UROPGAQBZGIPQC-RSEIMVQJSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.599 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.797 |
| Compound Name | (4aS,6aS,6bR,8aR,10S,12aR,14aS,14bS)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.026237600000002 |
| Inchi | InChI=1S/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21-,22-,24-,25-,29-,30+,31+,32+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C(=O)O)(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baileya Multiradiata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erigeron Linifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Hyssopifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Maytenus Horrida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Miconia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Onoseris Lopezii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Picea Breweriana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Populus Grandidentata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sinoadina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Virola Elongata (Plant) Rel Props:Source_db:cmaup_ingredients