3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 162849642
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 | 13.0 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C29H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPRBGLSUFCQJIB-RZNWDTDDSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -3.369 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.982 |
| Compound Name | 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,15,16,17-dodecahydrocyclopenta[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 | -3.6909052000000013 |
| Inchi | InChI=1S/C29H42O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h6,9,11,16-21,23-26,30,32-35H,3-5,7-8,10,12-14H2,1-2H3/t16-,17+,18-,19+,20-,21-,23-,24-,25-,26-,27+,28-,29+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C=C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients