[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate
PubChem CID: 163193823
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 15.5 |
| Molecular Formula | C46H80O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOXWEJMCUKRYDD-RMNDIOQPSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -7.598 |
| Rotatable Bond Count | 17.0 |
| Logd | 6.551 |
| Compound Name | [(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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 | 680.611 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.611 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 681.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.680886600000001 |
| Inchi | InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-26-27-43(6)37(42(39,4)5)25-28-45(8)38(43)24-23-35-36-33-41(2,3)29-31-46(36,34-47)32-30-44(35,45)7/h23,36-39,47H,9-22,24-34H2,1-8H3/t36-,37+,38-,39-,43-,44+,45+,46+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=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)CO)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Setaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Plectranthus Amboinicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Prunus Yedoensis (Plant) Rel Props:Source_db:cmaup_ingredients