[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-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] 3-methylbutanoate
PubChem CID: 162929357
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-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] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.0 |
| Molecular Formula | C35H58O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYZHOJHOPCBGMY-YJRFALJNSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -7.774 |
| Rotatable Bond Count | 4.0 |
| Logd | 6.707 |
| Compound Name | [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-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] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.444 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 510.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.666951400000004 |
| Inchi | InChI=1S/C35H58O2/c1-23(2)21-29(36)37-28-14-15-33(8)26(31(28,5)6)13-16-35(10)27(33)12-11-24-25-22-30(3,4)17-18-32(25,7)19-20-34(24,35)9/h11,23,25-28H,12-22H2,1-10H3/t25-,26-,27+,28-,32+,33-,34+,35+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Niphogeton Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients