[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22R)-2-hydroxy-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]oxan-3-yl] acetate
PubChem CID: 145978702
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4203677, BDBM50456389 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22R)-2-hydroxy-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]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT862 |
| Xlogp | 3.5 |
| Molecular Formula | C37H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZBQOZNUTPORFN-KGCQSQOVSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -4.178 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.401 |
| Compound Name | [(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22R)-2-hydroxy-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]oxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 660.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 660.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.812239000000002 |
| Inchi | InChI=1S/C37H56O10/c1-18-15-21-28(32(5,6)42)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(44-19(2)38)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)41/h10,18,20-22,24-30,39-42H,9,11-17H2,1-8H3/t18-,20-,21-,22+,24+,25+,26-,27-,28-,29+,30-,33-,34-,35-,36+,37+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H](O[C@]3([C@H]1[C@]4(CC[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)OC(=O)C)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