3-[(3S,5R,8R,10S,13S,14R,15R)-15-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 6325741
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 3-[(3S,5R,8R,10S,13S,14R,15R)-15-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C29H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAYDSAOBFLQKKD-QJVMROPUSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -3.168 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.0 |
| Compound Name | 3-[(3S,5R,8R,10S,13S,14R,15R)-15-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9366052000000016 |
| Inchi | InChI=1S/C29H42O9/c1-28-7-5-16(37-27-26(35)25(34)24(33)21(12-30)38-27)10-15(28)3-4-17-18(28)6-8-29(2)19(11-20(31)23(17)29)14-9-22(32)36-13-14/h9,11,15-18,20-21,23-27,30-31,33-35H,3-8,10,12-13H2,1-2H3/t15-,16+,17-,18?,20-,21-,23+,24-,25+,26-,27-,28+,29-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3C2CC[C@]4([C@@H]3[C@@H](C=C4C5=CC(=O)OC5)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients