[(2R,4R,5S,6R)-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3R,4E,6E,9R,10R,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate
PubChem CID: 162989726
Connections displayed (default: 10).
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2R,4R,5S,6R)-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3R,4E,6E,9R,10R,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C45H67NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZUWLJPPTRCBLM-CIAUNHQRSA-N |
| Fcsp3 | 0.6444444444444445 |
| Logs | -4.106 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.121 |
| Compound Name | [(2R,4R,5S,6R)-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3R,4E,6E,9R,10R,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 829.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 829.461 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 830.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 5.0 |
| Esol | -8.147555 |
| Inchi | InChI=1S/C45H67NO13/c1-24(2)42-29(7)36(57-38(50)19-18-37(49)46-39-32(47)16-17-33(39)48)23-45(56-12,59-42)31(9)41(52)30(8)43-34(54-10)15-13-14-25(3)20-27(5)40(51)28(6)21-26(4)22-35(55-11)44(53)58-43/h13-15,18-19,21-22,24,27-31,34,36,40-43,47,51-52H,16-17,20,23H2,1-12H3,(H,46,49)/b15-13+,19-18+,25-14+,26-21+,35-22-/t27-,28-,29+,30-,31+,34-,36-,40-,41+,42-,43+,45-/m1/s1 |
| Smiles | C[C@@H]1C/C(=C/C=C/[C@H]([C@@H](OC(=O)/C(=C/C(=C/[C@H]([C@@H]1O)C)/C)/OC)[C@H](C)[C@@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)OC)O)OC)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 5.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients