Perviridisinol B
PubChem CID: 71658235
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| Compound Synonyms | Perviridisinol B, (2R,3S,4R)-4-((1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)-2-(2-methylprop-1-enyl)oxolan-3-ol, (2R,3S,4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-(2-methylprop-1-enyl)oxolan-3-ol, CHEMBL2331816 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3S,4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-(2-methylprop-1-enyl)oxolan-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCEVATPMSVPKCQ-XFQKVXLTSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.348 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.863 |
| Compound Name | Perviridisinol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.126008200000002 |
| Inchi | InChI=1S/C30H48O3/c1-18(2)15-21-25(32)19(16-33-21)20-9-11-28(6)23-8-7-22-26(3,4)24(31)10-12-29(22)17-30(23,29)14-13-27(20,28)5/h15,19-25,31-32H,7-14,16-17H2,1-6H3/t19-,20+,21+,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1 |
| Smiles | CC(=C[C@@H]1[C@H]([C@@H](CO1)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O)C)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients