(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162966519
Connections displayed (default: 10).
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| Topological Polar Surface Area | 287.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C46H76O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSUKWEPXGPQLQI-HIJWGPCJSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.295 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.641 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 916.503 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 916.503 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 917.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.761895200000003 |
| Inchi | InChI=1S/C46H76O18/c1-40(2)26(62-39-34(29(52)22(50)18-59-39)63-38-33(56)31(54)30(53)24(16-47)61-38)9-11-46-19-45(46)13-12-42(5)35(44(7)10-8-27(64-44)41(3,4)57)20(48)15-43(42,6)25(45)14-23(36(40)46)60-37-32(55)28(51)21(49)17-58-37/h20-39,47-57H,8-19H2,1-7H3/t20-,21+,22+,23-,24+,25-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36-,37-,38-,39-,42+,43-,44+,45-,46+/m0/s1 |
| Smiles | C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aspilia Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Adsurgens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Barringtonia Acutangula (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Corydalis Densiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Craibiodendron Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dalbergia Congestiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Desmodium Canadense (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Embelia Ribes (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Khaya Grandifoliola (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Mabea Fistulifera (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Napoleonaea Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Schleichera Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Schultesia Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Triclisia Subcordata (Plant) Rel Props:Source_db:cmaup_ingredients