(1R,2R,6S,7R,8R,10R,11S,14S,15S,18S)-20-methoxy-7,8,14,15,19,19-hexamethyl-10-(3-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
PubChem CID: 101219681
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,6S,7R,8R,10R,11S,14S,15S,18S)-20-methoxy-7,8,14,15,19,19-hexamethyl-10-(3-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Is Pains | False |
| Molecular Formula | C36H54O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBBHWBNNASFWLZ-CTVYYHBCSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (1R,2R,6S,7R,8R,10R,11S,14S,15S,18S)-20-methoxy-7,8,14,15,19,19-hexamethyl-10-(3-methylbut-2-enoyloxy)-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 | 582.392 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 582.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 582.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.005996400000003 |
| Inchi | InChI=1S/C36H54O6/c1-21(2)18-28(37)42-27-19-22(3)23(4)29-24-10-11-26-33(8,32(24,7)14-16-35(27,29)30(38)39)13-12-25-31(5,6)36(40-9)17-15-34(25,26)20-41-36/h10,18,22-23,25-27,29H,11-17,19-20H2,1-9H3,(H,38,39)/t22-,23-,25-,26-,27-,29+,32-,33+,34+,35-,36?/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@@]3(CC[C@H]5[C@@]46CCC(C5(C)C)(OC6)OC)C)[C@@H]2[C@@H]1C)C)C(=O)O)OC(=O)C=C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients