methyl (1R,2R,3R,6S,8S,9S,13R,14S,15S,16S,17S)-3-[(E)-3-ethyl-4-hydroxy-4-methylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2R,3S,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: 163051449
Connections displayed (default: 10).
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| Topological Polar Surface Area | 265.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | methyl (1R,2R,3R,6S,8S,9S,13R,14S,15S,16S,17S)-3-[(E)-3-ethyl-4-hydroxy-4-methylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2R,3S,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 | C35H48O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZHBPAJGRSEIHP-URVBGQALSA-N |
| Fcsp3 | 0.7714285714285715 |
| Logs | -3.265 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.138 |
| Compound Name | methyl (1R,2R,3R,6S,8S,9S,13R,14S,15S,16S,17S)-3-[(E)-3-ethyl-4-hydroxy-4-methylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2R,3S,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 | 740.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.289 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 740.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.715962400000003 |
| Inchi | InChI=1S/C35H48O17/c1-7-14(32(3,4)46)8-19(37)52-25-27-34-12-48-35(27,31(45)47-6)28(43)24(42)26(34)33(5)10-16(20(38)13(2)15(33)9-18(34)51-29(25)44)49-30-23(41)22(40)21(39)17(11-36)50-30/h8,10,13,15,17-18,21-28,30,36,39-43,46H,7,9,11-12H2,1-6H3/b14-8+/t13-,15-,17-,18-,21+,22+,23-,24-,25+,26-,27-,28-,30-,33+,34+,35-/m0/s1 |
| Smiles | CC/C(=C\C(=O)O[C@@H]1[C@H]2[C@@]34CO[C@@]2([C@H]([C@H]([C@H]3[C@@]5(C=C(C(=O)[C@H]([C@@H]5C[C@@H]4OC1=O)C)O[C@@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)CO)O)O)O)C)O)O)C(=O)OC)/C(C)(C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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