(3S,4R,6aR,6bS,8S,11R,14bS)-11-(2-hydroxyethyl)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol
PubChem CID: 5321061
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,4R,6aR,6bS,8S,11R,14bS)-11-(2-hydroxyethyl)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C31H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRALTRVPFMZBPD-XJZZXMDFSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -3.884 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.46 |
| Compound Name | (3S,4R,6aR,6bS,8S,11R,14bS)-11-(2-hydroxyethyl)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.786263200000002 |
| Inchi | InChI=1S/C31H50O5/c1-26(14-15-32)12-13-31(19-34)21(16-26)20-6-7-23-27(2)10-9-24(35)28(3,18-33)22(27)8-11-29(23,4)30(20,5)17-25(31)36/h6-7,22-25,32-36H,8-19H2,1-5H3/t22?,23?,24-,25-,26-,27-,28-,29+,30+,31?/m0/s1 |
| Smiles | C[C@]1(CCC2([C@H](C[C@@]3(C(=C2C1)C=CC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)C)O)CO)CCO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Source_db:cmaup_ingredients