(Z)-4-[(1S,2S,16S,17S,19R)-12,16-dihydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid
PubChem CID: 45272279
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| Compound Synonyms | CHEMBL553112 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z)-4-[(1S,2S,16S,17S,19R)-12,16-dihydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C33H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GITYGECAVAWXHS-FZGWIHBJSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.842 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.757 |
| Compound Name | (Z)-4-[(1S,2S,16S,17S,19R)-12,16-dihydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 578.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.006893885714287 |
| Inchi | InChI=1S/C33H38O9/c1-15(2)8-9-18-26-17(11-12-30(4,5)40-26)23(34)21-25(36)22-24(35)19-14-20-31(6,7)42-32(28(19)37,13-10-16(3)29(38)39)33(20,22)41-27(18)21/h8,10-12,19-20,22,24,34-35H,9,13-14H2,1-7H3,(H,38,39)/b16-10-/t19-,20-,22?,24-,32-,33-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H]([C@@H](C4C3=O)O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C=CC(O2)(C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients