(4aS,6aR,6bS,8aS,12aS,14aR,14bR)-1,6a,6b,9,9,12a-hexamethyl-4-oxo-3,5,6,7,8,8a,10,11,12,14,14a,14b-dodecahydropicene-4a-carboxylic acid
PubChem CID: 162898317
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aS,6aR,6bS,8aS,12aS,14aR,14bR)-1,6a,6b,9,9,12a-hexamethyl-4-oxo-3,5,6,7,8,8a,10,11,12,14,14a,14b-dodecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C29H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOUUSXJIFCWUAA-YSXWPCEOSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -5.224 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.594 |
| Compound Name | (4aS,6aR,6bS,8aS,12aS,14aR,14bR)-1,6a,6b,9,9,12a-hexamethyl-4-oxo-3,5,6,7,8,8a,10,11,12,14,14a,14b-dodecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 438.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.4643928000000015 |
| Inchi | InChI=1S/C29H42O3/c1-18-8-11-22(30)29(24(31)32)17-16-27(5)19(23(18)29)9-10-21-26(4)14-7-13-25(2,3)20(26)12-15-28(21,27)6/h8,10,19-20,23H,7,9,11-17H2,1-6H3,(H,31,32)/t19-,20+,23+,26+,27-,28-,29-/m1/s1 |
| Smiles | CC1=CCC(=O)[C@]2([C@@H]1[C@H]3CC=C4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pruinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aegilops Geniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cycas Beddomei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Iodes Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Syzygium Samarangense (Plant) Rel Props:Source_db:cmaup_ingredients