[(2R,3S,4R,5S,6S)-2-[[(3S,5R,10R,13R)-10-formyl-14-hydroxy-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]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate
PubChem CID: 11968836
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4R,5S,6S)-2-[[(3S,5R,10R,13R)-10-formyl-14-hydroxy-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]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C32H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIOPCIPXZFHRFW-GBKSPOHZSA-N |
| Fcsp3 | 0.84375 |
| Logs | -3.871 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.451 |
| Compound Name | [(2R,3S,4R,5S,6S)-2-[[(3S,5R,10R,13R)-10-formyl-14-hydroxy-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]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.061002000000003 |
| Inchi | InChI=1S/C32H46O10/c1-17-26(36)27(38-4)28(41-18(2)34)29(40-17)42-21-7-11-31(16-33)20(14-21)5-6-24-23(31)8-10-30(3)22(9-12-32(24,30)37)19-13-25(35)39-15-19/h13,16-17,20-24,26-29,36-37H,5-12,14-15H2,1-4H3/t17-,20+,21-,22?,23?,24?,26-,27+,28-,29-,30+,31+,32?/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(C4(CCC5C6=CC(=O)OC6)O)C)C=O)OC(=O)C)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liriodendron Tulipifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thevetia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients