[(2R,4R,6R)-2-[[(3R,5S,8S,9S,10R,12S,13S,14S,17R)-10-formyl-12,14-dihydroxy-13-methyl-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]-6-methyl-3-oxooxan-4-yl] acetate
PubChem CID: 163041685
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2R,4R,6R)-2-[[(3R,5S,8S,9S,10R,12S,13S,14S,17R)-10-formyl-12,14-dihydroxy-13-methyl-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]-6-methyl-3-oxooxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C31H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFMBEWPBKLRQES-GELLKQSCSA-N |
| Fcsp3 | 0.8064516129032258 |
| Logs | -3.242 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.058 |
| Compound Name | [(2R,4R,6R)-2-[[(3R,5S,8S,9S,10R,12S,13S,14S,17R)-10-formyl-12,14-dihydroxy-13-methyl-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]-6-methyl-3-oxooxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 574.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9645354000000017 |
| Inchi | InChI=1S/C31H42O10/c1-16-10-24(40-17(2)33)27(36)28(39-16)41-20-6-8-30(15-32)19(12-20)4-5-22-23(30)13-25(34)29(3)21(7-9-31(22,29)37)18-11-26(35)38-14-18/h11,15-16,19-25,28,34,37H,4-10,12-14H2,1-3H3/t16-,19+,20-,21-,22+,23+,24-,25+,28-,29+,30-,31+/m1/s1 |
| Smiles | C[C@@H]1C[C@H](C(=O)[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)C=O)OC(=O)C |
| Nring | 6.0 |
| 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