(1S,3R,15R,16R)-15-[6-(hydroxymethyl)-6-propan-2-yloxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
PubChem CID: 5319052
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3R,15R,16R)-15-[6-(hydroxymethyl)-6-propan-2-yloxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C31H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQVXEQCAZJXARL-IIQCVYOGSA-N |
| Fcsp3 | 0.967741935483871 |
| Logs | -5.31 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.34 |
| Compound Name | (1S,3R,15R,16R)-15-[6-(hydroxymethyl)-6-propan-2-yloxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1532756000000015 |
| Inchi | InChI=1S/C31H50O3/c1-20(2)31(19-32)14-9-21(17-34-31)22-10-12-28(6)24-8-7-23-26(3,4)25(33)11-13-29(23)18-30(24,29)16-15-27(22,28)5/h20-24,32H,7-19H2,1-6H3/t21?,22-,23?,24?,27-,28?,29-,30+,31?/m1/s1 |
| Smiles | CC(C)C1(CCC(CO1)[C@H]2CCC3([C@@]2(CC[C@]45C3CCC6[C@]4(C5)CCC(=O)C6(C)C)C)C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithocarpus Polystachyus (Plant) Rel Props:Source_db:cmaup_ingredients