[(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-trihydroxy-2,5,8,8-tetramethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162962374
Connections displayed (default: 10).
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| Topological Polar Surface Area | 183.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-trihydroxy-2,5,8,8-tetramethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C34H48O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNPHZBCKIACYHX-AMSZUGLYSA-N |
| Fcsp3 | 0.6176470588235294 |
| Logs | -4.189 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.143 |
| Compound Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-trihydroxy-2,5,8,8-tetramethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 648.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.300125200000002 |
| Inchi | InChI=1S/C34H48O12/c1-12-17(3)29(38)45-25-19(5)16-34(42)23(25)24(37)20(6)26(46-30(39)18(4)13-2)27(43-21(7)35)28(44-22(8)36)32(9,10)14-15-33(11,41)31(34)40/h12-15,19,23-28,37,41-42H,6,16H2,1-5,7-11H3/b15-14+,17-12-,18-13-/t19-,23-,24-,25-,26-,27+,28+,33+,34+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H](C(=C)[C@@H]([C@H]([C@H](C(/C=C/[C@@](C2=O)(C)O)(C)C)OC(=O)C)OC(=O)C)OC(=O)/C(=C\C)/C)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients