(25R)-12-oxo-5alpha-spirostan-3beta-yl beta-D-galactopyranoside
PubChem CID: 52931435
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Agavosid A, (25R)-12-oxo-5alpha-spirostan-3beta-yl beta-D-galactopyranoside, LMST01080006 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C33H52O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVCUAFIUMZCPGV-OOABTWBBSA-N |
| Fcsp3 | 0.9696969696969696 |
| Logs | -4.151 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.296 |
| Compound Name | (25R)-12-oxo-5alpha-spirostan-3beta-yl beta-D-galactopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.361 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 592.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.358374000000002 |
| Inchi | InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24?,26+,27+,28?,29?,30-,31+,32-,33-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7C(C([C@H](C(O7)CO)O)O)O)C)C)C)OC1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Americana (Plant) Rel Props:Source_db:cmaup_ingredients