(2S,3R,4S,5R)-2-[[(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-methoxypropan-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: 132487951
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4211861, BDBM50456395 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[[(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-methoxypropan-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 | 3.5 |
| Molecular Formula | C36H56O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLPUSKLKLGJITJ-RKRBKVPKSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -4.479 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.713 |
| Compound Name | (2S,3R,4S,5R)-2-[[(1S,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-methoxypropan-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 | 632.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.392 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 632.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.679377000000003 |
| Inchi | InChI=1S/C36H56O9/c1-18-15-20-27(31(4,5)41-8)45-36(44-20)26(18)32(6)13-14-35-17-34(35)12-11-23(43-28-25(39)24(38)19(37)16-42-28)30(2,3)21(34)9-10-22(35)33(32,7)29(36)40/h10,18-21,23-29,37-40H,9,11-17H2,1-8H3/t18-,19-,20-,21+,23+,24+,25-,26-,27+,28+,29-,32-,33-,34-,35+,36+/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)O)C)O2)C(C)(C)OC |
| 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