[(3S,4aS,6aS,6bS,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-yl] 3-methylbutanoate
PubChem CID: 162896056
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 | 958.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,4aS,6aS,6bS,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.6 |
| Molecular Formula | C35H58O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YINVYFFDMXJVNR-LWWZZRIQSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -7.231 |
| Rotatable Bond Count | 4.0 |
| Logd | 6.412 |
| Compound Name | [(3S,4aS,6aS,6bS,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.389751400000003 |
| Inchi | InChI=1S/C35H58O2/c1-22(2)21-29(36)37-28-15-17-33(8)25-14-18-35(10)30-24(4)23(3)13-16-32(30,7)19-20-34(35,9)26(25)11-12-27(33)31(28,5)6/h22-24,27-28,30H,11-21H2,1-10H3/t23-,24+,27-,28+,30-,32-,33-,34-,35+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C4=C(CC[C@]3([C@@H]2[C@H]1C)C)[C@]5(CC[C@@H](C([C@H]5CC4)(C)C)OC(=O)CC(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