[(1S,3R,6S,8R,12S,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
PubChem CID: 15894672
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,3R,6S,8R,12S,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C37H54O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDOJTOJMVPPABO-AXXJFKBOSA-N |
| Fcsp3 | 0.8648648648648649 |
| Logs | -4.406 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.508 |
| Compound Name | [(1S,3R,6S,8R,12S,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.372 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 658.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.996939800000003 |
| Inchi | InChI=1S/C37H54O10/c1-18(13-20(39)30-33(5,6)47-30)27-21(40)14-34(7)24-10-9-23-32(3,4)25(46-31-29(43)28(42)22(41)16-44-31)11-12-36(23)17-37(24,36)15-26(35(27,34)8)45-19(2)38/h10,18,22-23,25-31,41-43H,9,11-17H2,1-8H3/t18-,22+,23+,25+,26-,27+,28+,29-,30+,31+,34+,35-,36-,37+/m1/s1 |
| Smiles | C[C@H](CC(=O)[C@H]1C(O1)(C)C)[C@H]2C(=O)C[C@@]3([C@@]2([C@@H](C[C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)OC(=O)C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients