Sandorinic Acid C
PubChem CID: 11048975
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SANDORINIC ACID C, (2R,4aS,6aR,8aR,12aS,14R,14aS,14bR)-14-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid, CHEMBL465067, 369647-36-9 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,4aS,6aR,8aR,12aS,14R,14aS,14bR)-14-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARUDPAROWGJVLG-FUPYXVGYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.461 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.375 |
| Compound Name | Sandorinic Acid C |
| 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 | -6.289602800000003 |
| Inchi | InChI=1S/C30H46O4/c1-25(2)20-9-8-18-19(28(20,5)11-10-22(25)31)16-23(32)30(7)21-17-27(4,24(33)34)13-12-26(21,3)14-15-29(18,30)6/h20-21,23,32H,8-17H2,1-7H3,(H,33,34)/t20-,21+,23+,26+,27+,28+,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1[C@@]3([C@@H](CC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)(C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sandoricum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all