3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 162993174
Connections displayed (default: 10).
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| Topological Polar Surface Area | 324.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | 3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -4.4 |
| Molecular Formula | C41H64O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYZHBHABJLHONK-VFFMZLJISA-N |
| Fcsp3 | 0.926829268292683 |
| Logs | -2.59 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.231 |
| Compound Name | 3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 876.399 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 876.399 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 876.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7127466000000053 |
| Inchi | InChI=1S/C41H64O20/c1-16-34(60-38-33(53)30(50)35(24(13-43)59-38)61-37-31(51)28(48)27(47)23(12-42)58-37)29(49)32(52)36(56-16)57-19-5-7-40(15-44)18(10-19)3-4-21-22(40)11-25(45)39(2)20(6-8-41(21,39)54)17-9-26(46)55-14-17/h9,16,18-25,27-38,42-45,47-54H,3-8,10-15H2,1-2H3/t16-,18+,19+,20-,21-,22+,23-,24-,25-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41+/m1/s1 |
| Smiles | C[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]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients