[(1R)-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
PubChem CID: 59595168
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| Compound Synonyms | CHEMBL4204496, SCHEMBL12311799, BDBM50456393 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(1R)-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT862 |
| Xlogp | 3.3 |
| Molecular Formula | C37H60O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJGMIZSCETWMLA-KIUGYLFESA-N |
| Fcsp3 | 0.972972972972973 |
| Logs | -3.891 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.962 |
| Compound Name | [(1R)-1-[(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.414 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 680.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.731831200000005 |
| Inchi | InChI=1S/C37H60O11/c1-18-15-21(28(32(5,6)43)46-19(2)38)48-37(44)27(18)33(7)13-14-36-17-35(36)12-11-24(47-29-26(41)25(40)20(39)16-45-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-44H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26-,27-,28-,29+,30-,33-,34-,35-,36+,37-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](O[C@@]2([C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)[C@H](C(C)(C)O)OC(=O)C |
| 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