hexacosyl (4aR,6aS,6aS,6bR,8aS,10S,12aS,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 162902623
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | hexacosyl (4aR,6aS,6aS,6bR,8aS,10S,12aS,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 21.0 |
| Molecular Formula | C56H100O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPIZNKSAWDVKSW-UJHDMAECSA-N |
| Fcsp3 | 0.9464285714285714 |
| Logs | -8.13 |
| Rotatable Bond Count | 27.0 |
| Logd | 7.27 |
| Compound Name | hexacosyl (4aR,6aS,6aS,6bR,8aS,10S,12aS,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 820.767 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 820.767 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 821.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -16.3681606 |
| Inchi | InChI=1S/C56H100O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-43-59-50(58)56-41-39-51(2,3)44-46(56)45-33-34-48-53(6)37-36-49(57)52(4,5)47(53)35-38-55(48,8)54(45,7)40-42-56/h33,46-49,57H,9-32,34-44H2,1-8H3/t46-,47+,48-,49-,53+,54+,55+,56+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@]12CC[C@@]3(C(=CC[C@@H]4[C@]3(CC[C@H]5[C@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picea Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Punctata (Plant) Rel Props:Source_db:cmaup_ingredients