(1R,2S,6R,7S,8S,10S,11R,14R,15R,18R)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-3-oxo-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
PubChem CID: 101219683
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,6R,7S,8S,10S,11R,14R,15R,18R)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-3-oxo-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C35H50O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQBROYJPEROJLE-HEWWKXKUSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.733 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.483 |
| Compound Name | (1R,2S,6R,7S,8S,10S,11R,14R,15R,18R)-20-hydroxy-7,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-3-oxo-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 582.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.906223600000002 |
| Inchi | InChI=1S/C35H50O7/c1-9-19(2)28(37)42-25-16-20(3)21(4)26-22-17-23(36)27-32(8,31(22,7)12-14-34(25,26)29(38)39)11-10-24-30(5,6)35(40)15-13-33(24,27)18-41-35/h9,17,20-21,24-27,40H,10-16,18H2,1-8H3,(H,38,39)/b19-9-/t20-,21-,24-,25-,26+,27-,31-,32+,33+,34-,35?/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C[C@@H]([C@@H]([C@H]2[C@@]1(CC[C@]3(C2=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@]46CCC(C5(C)C)(OC6)O)C)C)C(=O)O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients