[(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7R,9S,10S,11S)-2,7,9,11,13-pentahydroxy-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl]oxan-4-yl] 10-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate
PubChem CID: 162879233
Connections displayed (default: 10).
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| Topological Polar Surface Area | 306.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7R,9S,10S,11S)-2,7,9,11,13-pentahydroxy-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl]oxan-4-yl] 10-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C45H40ClNO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHVZVSORYBCHGB-KZYPWKQKSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.622 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.694 |
| Compound Name | [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1S,2R,7R,9S,10S,11S)-2,7,9,11,13-pentahydroxy-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl]oxan-4-yl] 10-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 917.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 917.193 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 918.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -5.036747246153848 |
| Inchi | InChI=1S/C45H40ClNO18/c1-20-37(62-21(2)48)27(63-31(53)12-8-6-4-3-5-7-11-30(52)47-34-36(55)24-15-16-25(49)33(46)38(24)64-41(34)58)18-26(61-20)22-13-14-23-32(35(22)54)40(57)43-29(51)19-42(59)17-9-10-28(50)44(42,60)45(43,65-43)39(23)56/h3-16,20,26-27,29,37,40,49,51,54-55,57,59-60H,17-19H2,1-2H3,(H,47,52)/t20-,26-,27-,29+,37-,40+,42-,43+,44-,45-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)[C@]45[C@]([C@H]3O)(O4)[C@H](C[C@]6([C@@]5(C(=O)C=CC6)O)O)O)O)OC(=O)C=CC=CC=CC=CC(=O)NC7=C(C8=C(C(=C(C=C8)O)Cl)OC7=O)O)OC(=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients