methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10,14b-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
PubChem CID: 162842411
Connections displayed (default: 10).
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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 | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10,14b-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C31H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLJIPVGWAKFUJT-UMJAWZGYSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -4.895 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.958 |
| Compound Name | methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10,14b-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate |
| 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 | -6.1514640000000025 |
| Inchi | InChI=1S/C31H48O5/c1-25(2)20-9-12-30(7)23(28(20,5)11-10-22(25)33)19(32)17-21-29(30,6)16-15-27(4)14-13-26(3,24(34)36-8)18-31(21,27)35/h17,20,22-23,33,35H,9-16,18H2,1-8H3/t20-,22-,23+,26-,27+,28-,29+,30+,31-/m0/s1 |
| Smiles | C[C@]12CC[C@](C[C@@]1(C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)O)(C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients