3-[(3S,10S,14S)-3-[(2S,4S,5R,6R)-2,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-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: 5321387
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | AJNFBXKKUJNLID-CFGALZJLSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Compound Name | 3-[(3S,10S,14S)-3-[(2S,4S,5R,6R)-2,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-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 | 534.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.319 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 534.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(3S,10S,14S)-3-[(2S,4S,5R,6R)-2,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.346378000000002 |
| Inchi | InChI=1S/C30H46O8/c1-17-26(32)24(35-4)15-30(34,37-17)38-20-7-10-27(2)19(14-20)5-6-23-22(27)8-11-28(3)21(9-12-29(23,28)33)18-13-25(31)36-16-18/h13,17,19-24,26,32-34H,5-12,14-16H2,1-4H3/t17-,19?,20+,21?,22?,23?,24+,26-,27+,28?,29+,30-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@](O1)(O)O[C@H]2CC[C@]3(C(C2)CCC4C3CCC5([C@@]4(CCC5C6=CC(=O)OC6)O)C)C)OC)O |
| Xlogp | 2.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H46O8 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients