(1S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 11843702
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| Compound Synonyms | CHEMBL496075 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFBBPROWDXTYCL-OEMDQZJXSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.558 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.446 |
| Compound Name | (1S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.365202800000002 |
| Inchi | InChI=1S/C30H46O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-20,22-23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,22+,23-,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all