methyl (1R,2R,3R,6S,8S,9R,13S,14S,15S,16R,17S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,12-dioxo-11-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate
PubChem CID: 163022166
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | NLCZJLRVAIBIDP-AWDCMIICSA-N |
| Fcsp3 | 0.8125 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 48.0 |
| Compound Name | methyl (1R,2R,3R,6S,8S,9R,13S,14S,15S,16R,17S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,12-dioxo-11-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 684.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 684.263 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 684.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | methyl (1R,2R,3R,6S,8S,9R,13S,14S,15S,16R,17S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,12-dioxo-11-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.3461656000000035 |
| Inchi | InChI=1S/C32H44O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h7,11-13,15-16,18-24,26,28,33,35-38,40H,6,8-10H2,1-5H3/t12-,13-,15+,16-,18+,19+,20-,21-,22+,23+,24-,26+,28+,30-,31+,32-/m0/s1 |
| Smiles | C[C@H]1C=C(C(=O)[C@]2([C@H]1C[C@H]3[C@]45[C@@H]2[C@@H]([C@H]([C@]([C@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O |
| Xlogp | -0.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C32H44O16 |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients