(2S,3R,4S,5R)-2-[[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,25R)-2,24-dihydroxy-3,8,8,17,19,24-hexamethyl-22,26,27-trioxaoctacyclo[19.5.1.01,18.03,17.04,14.07,12.012,14.021,25]heptacos-4-en-9-yl]oxy]oxane-3,4,5-triol
PubChem CID: 132487953
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4218633, BDBM50456390 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,25R)-2,24-dihydroxy-3,8,8,17,19,24-hexamethyl-22,26,27-trioxaoctacyclo[19.5.1.01,18.03,17.04,14.07,12.012,14.021,25]heptacos-4-en-9-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT862 |
| Xlogp | 2.1 |
| Molecular Formula | C35H52O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMEMUOUIWQMYDS-QEINCVHASA-N |
| Fcsp3 | 0.9428571428571428 |
| Logs | -3.545 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.45 |
| Compound Name | (2S,3R,4S,5R)-2-[[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,25R)-2,24-dihydroxy-3,8,8,17,19,24-hexamethyl-22,26,27-trioxaoctacyclo[19.5.1.01,18.03,17.04,14.07,12.012,14.021,25]heptacos-4-en-9-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.356 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 632.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.954304200000004 |
| Inchi | InChI=1S/C35H52O10/c1-17-13-34-27(30(5,40)16-42-34)44-35(45-34)24(17)29(4)11-12-33-15-32(33)10-9-21(43-25-23(38)22(37)18(36)14-41-25)28(2,3)19(32)7-8-20(33)31(29,6)26(35)39/h8,17-19,21-27,36-40H,7,9-16H2,1-6H3/t17-,18-,19+,21+,22+,23-,24-,25+,26-,27-,29-,30?,31-,32-,33+,34-,35-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]23[C@@H](C(CO2)(C)O)O[C@]4([C@H]1[C@]5(CC[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5([C@H]4O)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)O3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients