(4aS,6aR,6aS,6bR,8R,8aR,10S,12aS,14bS)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 11691621
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL499599 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8R,8aR,10S,12aS,14bS)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWYZSLIMGFTIHU-RZBIXZALSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.121 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.434 |
| Compound Name | (4aS,6aR,6aS,6bR,8R,8aR,10S,12aS,14bS)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.991896600000002 |
| Inchi | InChI=1S/C30H46O5/c1-25(2)10-12-30(24(34)35)13-11-28(6)17(18(30)15-25)14-19(31)23-27(5)9-8-21(33)26(3,4)22(27)20(32)16-29(23,28)7/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,20+,21-,22-,23+,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1[C@@H](C[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O |
| 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