(1aR,3S,4aS,7S,8aS)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one
PubChem CID: 16083145
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL525180 |
|---|---|
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1aR,3S,4aS,7S,8aS)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C27H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKTFOALELBKRRS-YBHPAICNSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -5.371 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.202 |
| Compound Name | (1aR,3S,4aS,7S,8aS)-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 434.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6104982 |
| Inchi | InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h17-23,28-29H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23-,25-,26-,27-/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@H]([C@]1(C)CCO)[C@@H]2C[C@@H]3[C@]4(O3)C[C@H](CC[C@@]4(C2=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Debregeasia Salicifolia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Heterophragma Quadriloculare (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tanacetum Microphyllum (Plant) Rel Props:Source_db:npass_chem_all