(2S,3R,4S,5R)-2-[[(1S,2R,3S,7R,9S,12R,14S,16R,17R,18R,19R,21R,22R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol
PubChem CID: 101403646
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4217337, BDBM50456388 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[[(1S,2R,3S,7R,9S,12R,14S,16R,17R,18R,19R,21R,22R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT862 |
| Xlogp | 1.6 |
| Molecular Formula | C35H54O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMKNOSRJCLLJRG-YGXGEGEMSA-N |
| Fcsp3 | 0.9428571428571428 |
| Logs | -4.02 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.483 |
| Compound Name | (2S,3R,4S,5R)-2-[[(1S,2R,3S,7R,9S,12R,14S,16R,17R,18R,19R,21R,22R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.372 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.573203400000003 |
| Inchi | InChI=1S/C35H54O10/c1-16-12-18-26(30(4,5)41)45-35(44-18)25(16)32(7)21(37)13-34-15-33(34)11-10-22(43-27-24(39)23(38)17(36)14-42-27)29(2,3)19(33)8-9-20(34)31(32,6)28(35)40/h9,16-19,21-28,36-41H,8,10-15H2,1-7H3/t16-,17-,18-,19+,21-,22+,23+,24-,25-,26-,27+,28-,31-,32-,33-,34+,35+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H](O[C@]3([C@H]1[C@]4([C@@H](C[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC=C6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)C)O2)C(C)(C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients