(3S,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID: 162879461
Connections displayed (default: 10).
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (3S,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C31H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGGIZHKHJBQRTI-UKWYJMNVSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -3.201 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.09 |
| Compound Name | (3S,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 578.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4036338000000024 |
| Inchi | InChI=1S/C31H46O10/c1-17-24(34)25(37-3)26(38-4)27(40-17)41-19-5-10-29(16-32)21-6-9-28(2)20(18-13-23(33)39-15-18)8-12-31(28,36)22(21)7-11-30(29,35)14-19/h13,16-17,19-22,24-27,34-36H,5-12,14-15H2,1-4H3/t17-,19-,20+,21+,22+,24+,25-,26-,27+,28+,29-,30-,31-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2CC[C@@]3([C@@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomis Aurea (Plant) Rel Props:Source_db:cmaup_ingredients