[(2R,3S,4R,5R,6R)-6-[[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID: 101642552
Connections displayed (default: 10).
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-6-[[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C31H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIWKENZGFXHJIV-SUSVFDACSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -3.287 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.626 |
| Compound Name | [(2R,3S,4R,5R,6R)-6-[[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 594.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4209276000000033 |
| Inchi | InChI=1S/C31H46O11/c1-15(32)39-14-22-25(35)26(36)27(37)28(42-22)41-18-6-8-29(2)17(11-18)4-5-20-24(29)21(33)12-30(3)19(7-9-31(20,30)38)16-10-23(34)40-13-16/h10,17-22,24-28,33,35-38H,4-9,11-14H2,1-3H3/t17-,18+,19-,20-,21-,22-,24-,25-,26-,27-,28-,29+,30-,31+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients