[(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate
PubChem CID: 162852125
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 15.0 |
| Molecular Formula | C46H80O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJTPQYVRXGNYIM-AIPIWXKNSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -7.476 |
| Rotatable Bond Count | 16.0 |
| Logd | 6.263 |
| Compound Name | [(1R,3S,4aS,6aR,6bS,8aR,12aR,14S,14aS,14bS)-1,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.606 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.606 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 697.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.5373804 |
| Inchi | InChI=1S/C46H80O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(49)50-38-31-37(48)46(9)36(42(38,4)5)24-25-45(8)40(46)35(47)30-33-34-32-41(2,3)26-27-43(34,6)28-29-44(33,45)7/h30,34-38,40,47-48H,10-29,31-32H2,1-9H3/t34-,35-,36-,37+,38-,40-,43+,44+,45+,46+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@H]([C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2[C@H](C=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Quinquecostata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Bavarica (Plant) Rel Props:Source_db:cmaup_ingredients