(1S,3R,6R,7R,10S,11S,13R,14S,15S,17S)-6,14,15-trihydroxy-9,9,17-trimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20,21-tetraoxahexacyclo[13.4.1.111,14.01,13.03,7.03,10]henicosan-5-one
PubChem CID: 72714923
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3R,6R,7R,10S,11S,13R,14S,15S,17S)-6,14,15-trihydroxy-9,9,17-trimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20,21-tetraoxahexacyclo[13.4.1.111,14.01,13.03,7.03,10]henicosan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C29H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODNBCUGTIYPOAI-FRVODWAFSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -3.693 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.454 |
| Compound Name | (1S,3R,6R,7R,10S,11S,13R,14S,15S,17S)-6,14,15-trihydroxy-9,9,17-trimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20,21-tetraoxahexacyclo[13.4.1.111,14.01,13.03,7.03,10]henicosan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4326952000000017 |
| Inchi | InChI=1S/C29H36O11/c1-13(8-15-9-14(2)22(32)36-15)20(31)25(5)6-7-26-12-27-19(24(3,4)38-21(27)18(30)23(33)39-27)16-10-17(26)29(35,37-16)28(34,11-25)40-26/h8-9,13,16-19,21,30,34-35H,6-7,10-12H2,1-5H3/b15-8-/t13-,16-,17+,18+,19-,21+,25-,26-,27+,28-,29-/m0/s1 |
| Smiles | CC1=C/C(=C/[C@H](C)C(=O)[C@]2(CC[C@]34C[C@@]56[C@@H]([C@@H]7C[C@H]3[C@](O7)([C@](C2)(O4)O)O)C(O[C@@H]5[C@H](C(=O)O6)O)(C)C)C)/OC1=O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients