[(3S,4aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
PubChem CID: 162999320
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,4aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 9.6 |
| Molecular Formula | C32H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDXDFWBZZQHDRO-NGIVGADOSA-N |
| Fcsp3 | 0.90625 |
| Logs | -7.199 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.884 |
| Compound Name | [(3S,4aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.649749200000002 |
| Inchi | InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25+,26+,27-,29-,30+,31+,32-/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(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@H]2[C@H]1C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pseudognaphalium Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Vernonia Pachyclada (Plant) Rel Props:Source_db:cmaup_ingredients