(4aS,6aS,6aS,6bR,8aS,10R,12aR,14bS)-12a-(hydroxymethyl)-10-methoxycarbonyl-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 162994493
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6aS,6aS,6bR,8aS,10R,12aR,14bS)-12a-(hydroxymethyl)-10-methoxycarbonyl-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C32H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STQKYBTXLNHVNM-ZEWQSMEFSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.628 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.766 |
| Compound Name | (4aS,6aS,6aS,6bR,8aS,10R,12aR,14bS)-12a-(hydroxymethyl)-10-methoxycarbonyl-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 514.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.883081800000002 |
| Inchi | InChI=1S/C32H50O5/c1-27(2)14-16-31(26(35)36)17-15-29(5)20(22(31)18-27)8-9-24-30(29,6)12-11-23-28(3,4)21(25(34)37-7)10-13-32(23,24)19-33/h8,21-24,33H,9-19H2,1-7H3,(H,35,36)/t21-,22-,23-,24-,29+,30+,31-,32+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(CC[C@H](C3(C)C)C(=O)OC)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liquidambar Formosana (Plant) Rel Props:Source_db:cmaup_ingredients