methyl (1R,2R,4aS,6aS,6aS,6bR,8aS,10R,11S,12R,12aR,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 162853201
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (1R,2R,4aS,6aS,6aS,6bR,8aS,10R,11S,12R,12aR,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C31H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIENFPGBPQGUPZ-PUXQXZQMSA-N |
| Fcsp3 | 0.9032258064516128 |
| Rotatable Bond Count | 2.0 |
| Compound Name | methyl (1R,2R,4aS,6aS,6aS,6bR,8aS,10R,11S,12R,12aR,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.361 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 518.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 518.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.639457000000001 |
| Inchi | InChI=1S/C31H50O6/c1-17-11-14-31(25(35)37-8)16-15-27(4)18(22(31)30(17,7)36)9-10-20-28(27,5)13-12-19-26(2,3)23(33)21(32)24(34)29(19,20)6/h9,17,19-24,32-34,36H,10-16H2,1-8H3/t17-,19+,20+,21+,22-,23+,24+,27-,28-,29+,30-,31+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@H]([C@H]([C@@H](C5(C)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients