1-[(3R,6S)-6-hydroxy-6'-[(E)-2-(4-hydroxyphenyl)ethenyl]-3,4',4',7-tetramethylspiro[3,4,4a,5,6,8a-hexahydrochromene-2,2'-3H-pyran]-5'-yl]-3-(4-hydroxyphenyl)propan-1-one
PubChem CID: 102230685
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(3R,6S)-6-hydroxy-6'-[(E)-2-(4-hydroxyphenyl)ethenyl]-3,4',4',7-tetramethylspiro[3,4,4a,5,6,8a-hexahydrochromene-2,2'-3H-pyran]-5'-yl]-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C34H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUZJPPZSWVPJKM-MATFNTSRSA-N |
| Fcsp3 | 0.4411764705882353 |
| Logs | -4.046 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.552 |
| Compound Name | 1-[(3R,6S)-6-hydroxy-6'-[(E)-2-(4-hydroxyphenyl)ethenyl]-3,4',4',7-tetramethylspiro[3,4,4a,5,6,8a-hexahydrochromene-2,2'-3H-pyran]-5'-yl]-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 544.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.697065600000002 |
| Inchi | InChI=1S/C34H40O6/c1-21-17-31-25(19-29(21)38)18-22(2)34(40-31)20-33(3,4)32(28(37)15-9-23-5-11-26(35)12-6-23)30(39-34)16-10-24-7-13-27(36)14-8-24/h5-8,10-14,16-17,22,25,29,31,35-36,38H,9,15,18-20H2,1-4H3/b16-10+/t22-,25?,29+,31?,34?/m1/s1 |
| Smiles | C[C@@H]1CC2C[C@@H](C(=CC2OC13CC(C(=C(O3)/C=C/C4=CC=C(C=C4)O)C(=O)CCC5=CC=C(C=C5)O)(C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients