(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-6-ol
PubChem CID: 10574579
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| Compound Synonyms | SCHEMBL21929589 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-6-ol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 10.6 |
| Is Pains | False |
| Molecular Formula | C29H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDRGHECKJUSWSU-IEOSBIPESA-N |
| Fcsp3 | 0.7241379310344828 |
| Rotatable Bond Count | 12.0 |
| Compound Name | (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 428.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.552372006451614 |
| Inchi | InChI=1S/C29H48O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h17,19-22,30H,9-16,18H2,1-8H3/t21-,22-,29-/m1/s1 |
| Smiles | CC1=C(C2=C(C=C[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brosimum Acutifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gnidia Polycephala (Plant) Rel Props:Source_db:cmaup_ingredients