(2S,4aR,6aR,6aS,6bR,8aS,9R,12aS,14bS)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 162875192
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,4aR,6aR,6aS,6bR,8aS,9R,12aS,14bS)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C30H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJQHWTGJGLNYLT-WDDAUBDHSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.587 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.15 |
| Compound Name | (2S,4aR,6aR,6aS,6bR,8aS,9R,12aS,14bS)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.962547800000002 |
| Inchi | InChI=1S/C30H44O5/c1-18-19-9-12-29(5)23(27(19,3)11-10-22(18)31)8-7-20-21-17-26(2,25(34)35-6)13-15-30(21,24(32)33)16-14-28(20,29)4/h7,18-19,21,23H,8-17H2,1-6H3,(H,32,33)/t18-,19+,21+,23-,26+,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@@]3([C@@H]([C@]2(CCC1=O)C)CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)OC)C(=O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Nutans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petalostemon Gattingeri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Solanum Sodomeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients