(4aR,6aR,6bS,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,7,8,8a,11,12,14b-decahydropicene-4a-carboxylic acid
PubChem CID: 101967007
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aR,6aR,6bS,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,7,8,8a,11,12,14b-decahydropicene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C30H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQDXXKMHFSMXHG-CJBFYXBYSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.445 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.057 |
| Compound Name | (4aR,6aR,6bS,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,7,8,8a,11,12,14b-decahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 466.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.955904400000002 |
| Inchi | InChI=1S/C30H42O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,19-20H,10-17H2,1-7H3,(H,33,34)/t19-,20-,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1CC[C@@]3(C2=CC=C4[C@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(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 Tetrapanax Papyrifer (Plant) Rel Props:Source_db:cmaup_ingredients