[(3R,6R)-2-hydroxy-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] acetate
PubChem CID: 162899132
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3R,6R)-2-hydroxy-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C32H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPQKOKRQWLFMFP-BWXKCMKGSA-N |
| Fcsp3 | 0.96875 |
| Logs | -4.506 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.936 |
| Compound Name | [(3R,6R)-2-hydroxy-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 502.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.459636000000003 |
| Inchi | InChI=1S/C32H54O4/c1-20(9-12-26(28(5,6)35)36-21(2)33)22-13-15-30(8)24-11-10-23-27(3,4)25(34)14-16-31(23)19-32(24,31)18-17-29(22,30)7/h20,22-26,34-35H,9-19H2,1-8H3/t20-,22-,23-,24-,25+,26-,29-,30+,31-,32+/m1/s1 |
| Smiles | C[C@H](CC[C@H](C(C)(C)O)OC(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Minutiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dysoxylum Malabaricum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Halimium Halimifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Heliotropium Olgae (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sideritis Flavovirens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tragopogon Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients