[(1R,2S,5S,7S,8Z,10R,13S)-7,9,10,13-tetraacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
PubChem CID: 6325028
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,5S,7S,8Z,10R,13S)-7,9,10,13-tetraacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C30H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARCDGVGZYWJKDA-GTDSJCBHSA-N |
| Fcsp3 | 0.6333333333333333 |
| Rotatable Bond Count | 11.0 |
| Compound Name | [(1R,2S,5S,7S,8Z,10R,13S)-7,9,10,13-tetraacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.268 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 594.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.788254800000002 |
| Inchi | InChI=1S/C30H42O12/c1-14-25(39-17(4)32)11-22-24(37)10-21(13-38-16(3)31)23(36)12-26(40-18(5)33)15(2)28(41-19(6)34)29(42-20(7)35)27(14)30(22,8)9/h10,22-26,29,36-37H,11-13H2,1-9H3/b21-10?,28-15-/t22-,23-,24-,25-,26-,29+/m0/s1 |
| Smiles | CC1=C2[C@H](/C(=C(/[C@H](C[C@@H](C(=C[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)COC(=O)C)O)OC(=O)C)\C)/OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients