Sandorinic Acid B
PubChem CID: 10323148
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| Compound Synonyms | SANDORINIC ACID B, (2R,4aS,6aR,6aR,8aR,12aR,14R,14aS,14bS)-14,14b-dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-1,3,4,5,6,6a,8,8a,11,12,13,14-dodecahydropicene-2-carboxylic acid, Sandate b, Sandic acid b, CHEMBL465066, 369647-35-8 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,4aS,6aR,6aR,8aR,12aR,14R,14aS,14bS)-14,14b-dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-1,3,4,5,6,6a,8,8a,11,12,13,14-dodecahydropicene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZOJYWIDATCZFTE-GLLUEPBVSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.185 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.872 |
| Compound Name | Sandorinic Acid B |
| Prediction Hob Swissadme | 1.0 |
| 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 | -5.563496600000002 |
| Inchi | InChI=1S/C30H46O5/c1-24(2)20-9-8-18-19(27(20,5)11-10-21(24)31)16-22(32)29(7)28(18,6)15-14-26(4)13-12-25(3,23(33)34)17-30(26,29)35/h8,19-20,22,32,35H,9-17H2,1-7H3,(H,33,34)/t19-,20-,22+,25+,26+,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@]1([C@@]3([C@@H](C[C@H]4C(=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)[C@]3(CC2)C)O)C)O)(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