methyl (1R,2R,3R,6S,8S,9R,13R,14S,15R,16R,17S)-3-[(3S)-4-acetyloxy-3,4-dimethylpentanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
PubChem CID: 162990759
Connections displayed (default: 10).
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| Topological Polar Surface Area | 271.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | methyl (1R,2R,3R,6S,8S,9R,13R,14S,15R,16R,17S)-3-[(3S)-4-acetyloxy-3,4-dimethylpentanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C36H50O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNORYGZHCHYTFY-XFYOUXFPSA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -3.624 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.219 |
| Compound Name | methyl (1R,2R,3R,6S,8S,9R,13R,14S,15R,16R,17S)-3-[(3S)-4-acetyloxy-3,4-dimethylpentanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.3 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 770.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7827236000000024 |
| Inchi | InChI=1S/C36H50O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h10,13-14,16,18-19,22-29,31,37,41-45H,8-9,11-12H2,1-7H3/t13-,14+,16-,18-,19-,22+,23+,24+,25+,26+,27-,28-,29+,31+,34+,35+,36-/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2C[C@H]3[C@@]45CO[C@@]([C@H]4[C@H](C(=O)O3)OC(=O)C[C@H](C)C(C)(C)OC(=O)C)([C@@H]([C@@H]([C@H]5[C@@]2(C=C(C1=O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)CO)O)O)O)C)O)O)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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