(Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid
PubChem CID: 45272280
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| Compound Synonyms | CHEMBL563615 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C38H48O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYRPARUSUFWOPG-HBWLMKOJSA-N |
| Fcsp3 | 0.5526315789473685 |
| Logs | -3.165 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.171 |
| Compound Name | (Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8,12-trihydroxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-trien-15-yl]-2-methylbut-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 648.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.6817846851063845 |
| Inchi | InChI=1S/C38H48O9/c1-19(2)10-9-11-21(5)13-15-23-29(39)24(14-12-20(3)4)33-27(30(23)40)32(42)28-31(41)25-18-26-36(7,8)47-37(34(25)43,38(26,28)46-33)17-16-22(6)35(44)45/h10,12-13,16,25-26,28,31,39-41H,9,11,14-15,17-18H2,1-8H3,(H,44,45)/b21-13+,22-16-/t25-,26-,28?,31?,37-,38-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C(=O)C3C([C@@H]4C[C@@H]5[C@@]3(O2)[C@](C4=O)(OC5(C)C)C/C=C(/C)\C(=O)O)O)CC=C(C)C)O)/C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients