(1S,3R,12R,15R,16S,18R)-11,11,15-trimethyl-1,16,18-tris(3-methylbut-2-enyl)-20-oxapentacyclo[16.2.1.03,12.03,15.05,10]henicosa-5,7,9-triene-2,4,19,21-tetrone
PubChem CID: 102129929
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| Compound Synonyms | CHEMBL3581571 |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3R,12R,15R,16S,18R)-11,11,15-trimethyl-1,16,18-tris(3-methylbut-2-enyl)-20-oxapentacyclo[16.2.1.03,12.03,15.05,10]henicosa-5,7,9-triene-2,4,19,21-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C38H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPHBKYRPWQOBBF-PPXCZVBLSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -5.409 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.042 |
| Compound Name | (1S,3R,12R,15R,16S,18R)-11,11,15-trimethyl-1,16,18-tris(3-methylbut-2-enyl)-20-oxapentacyclo[16.2.1.03,12.03,15.05,10]henicosa-5,7,9-triene-2,4,19,21-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 584.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.472997213953487 |
| Inchi | InChI=1S/C38H48O5/c1-23(2)14-15-26-22-36(20-16-24(3)4)31(40)37(43-33(36)42,21-17-25(5)6)32(41)38-29(18-19-35(26,38)9)34(7,8)28-13-11-10-12-27(28)30(38)39/h10-14,16-17,26,29H,15,18-22H2,1-9H3/t26-,29+,35+,36+,37+,38+/m0/s1 |
| Smiles | CC(=CC[C@H]1C[C@@]2(C(=O)[C@](C(=O)[C@@]34[C@@]1(CC[C@@H]3C(C5=CC=CC=C5C4=O)(C)C)C)(OC2=O)CC=C(C)C)CC=C(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients