(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID: 162851709
Connections displayed (default: 10).
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| Topological Polar Surface Area | 32.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.9 |
| Molecular Formula | C29H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXEPWZFSGASTBP-HPOZVMFOSA-N |
| Fcsp3 | 1.0 |
| Logs | -6.646 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.616 |
| Compound Name | (1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.210946200000001 |
| Inchi | InChI=1S/C29H48O2/c1-18(7-10-24-25(3,4)31-24)20-11-13-27(6)23-9-8-21-19(2)22(30)12-14-28(21)17-29(23,28)16-15-26(20,27)5/h18-24,30H,7-17H2,1-6H3/t18-,19+,20-,21-,22+,23+,24-,26-,27+,28-,29+/m1/s1 |
| Smiles | C[C@H]1[C@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CC[C@@H]6C(O6)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients