(2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 162997499
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C31H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEYLIOGNXRRLQE-JXRVGIDESA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -5.439 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.484 |
| Compound Name | (2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-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 | 500.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.500014400000002 |
| Inchi | InChI=1S/C31H48O5/c1-26(25(35)36-6)14-16-31(24(33)34)17-15-29(4)20(21(31)18-26)8-9-23-28(3)12-7-11-27(2,19-32)22(28)10-13-30(23,29)5/h8,21-23,32H,7,9-19H2,1-6H3,(H,33,34)/t21-,22-,23+,26-,27-,28-,29+,30+,31-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC[C@@]5(C)CO)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients