[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-17-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[(2S,3R,4S,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-9-en-3-yl] (E)-3,4-dimethylpent-2-enoate
PubChem CID: 163010439
Connections displayed (default: 10).
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| Topological Polar Surface Area | 245.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-17-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[(2S,3R,4S,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-9-en-3-yl] (E)-3,4-dimethylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C34H46O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMXYOLGXTPAQMO-NAZMXBABSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.013 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.14 |
| Compound Name | [(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-17-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[(2S,3R,4S,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-9-en-3-yl] (E)-3,4-dimethylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 710.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 710.279 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 710.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4257012000000033 |
| Inchi | InChI=1S/C34H46O16/c1-12(2)13(3)7-20(38)48-26-28-33-11-45-34(28,50-15(5)36)29(43)24(42)27(33)32(6)9-17(37)25(14(4)16(32)8-19(33)47-30(26)44)49-31-23(41)22(40)21(39)18(10-35)46-31/h7,12,16,18-19,21-24,26-29,31,35,39-43H,8-11H2,1-6H3/b13-7+/t16-,18+,19+,21+,22-,23+,24+,26+,27+,28+,29-,31-,32-,33+,34+/m0/s1 |
| Smiles | CC1=C(C(=O)C[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)/C=C(\C)/C(C)C)(OC5)OC(=O)C)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)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