[(3S,5R,10S,13R,14S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID: 6325912
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,5R,10S,13R,14S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C31H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBPZKMZBSNQRII-ROXUQMDOSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -3.834 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.646 |
| Compound Name | [(3S,5R,10S,13R,14S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate |
| 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 | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.992533800000003 |
| Inchi | InChI=1S/C31H46O10/c1-15-25(34)26(35)27(36)28(39-15)41-19-7-9-29(3)18(12-19)5-6-21-20(29)8-10-30(4)24(17-11-23(33)38-14-17)22(40-16(2)32)13-31(21,30)37/h11,15,18-22,24-28,34-37H,5-10,12-14H2,1-4H3/t15-,18+,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](C2)CCC4C3CC[C@]5([C@@]4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rohdea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients