25-ANHYDROCIMIGENOL 3-O-alpha-L-ARABINOSIDE
PubChem CID: 70698285
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| Compound Synonyms | UNII-HKA5772VF6, HKA5772VF6, 25-Anhydrocimigenol 3-o-alpha-L-arabinoside, 473463-19-3, alpha-L-Arabinopyranoside, (3beta,15alpha,16alpha,23R,24R)-16,23:16,24-diepoxy-15-hydroxy-9,19-cyclolanost-25-en-3-yl, CHEBI:70249, 25-ANHYDROCIMIGENOL 3-O-.ALPHA.-L-ARABINOSIDE, Q27138589, .ALPHA.-L-ARABINOPYRANOSIDE, (3.BETA.,15.ALPHA.,16.ALPHA.,23R,24R)-16,23:16,24-DIEPOXY-15-HYDROXY-9,19-CYCLOLANOST-25-EN-3-YL |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C35H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVBALRXHSITZGC-KVIXFTAMSA-N |
| Fcsp3 | 0.9428571428571428 |
| Logs | -4.562 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.273 |
| Compound Name | 25-ANHYDROCIMIGENOL 3-O-alpha-L-ARABINOSIDE |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 602.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.529415800000002 |
| Inchi | InChI=1S/C35H54O8/c1-17(2)26-20-14-18(3)27-31(6)12-13-34-16-33(34)11-10-23(41-28-25(38)24(37)19(36)15-40-28)30(4,5)21(33)8-9-22(34)32(31,7)29(39)35(27,42-20)43-26/h18-29,36-39H,1,8-16H2,2-7H3/t18-,19+,20-,21+,22+,23+,24+,25-,26-,27-,28+,29-,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(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[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 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients