(8S,9S,10R,13S,14S,17S)-17-[(2R,3R,6S)-2,3-dihydroxy-6-methyl-7-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 53483752
Connections displayed (default: 10).
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (8S,9S,10R,13S,14S,17S)-17-[(2R,3R,6S)-2,3-dihydroxy-6-methyl-7-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C32H52O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | REJANJUFGSPZDW-ZTWYFUSESA-N |
| Fcsp3 | 0.90625 |
| Logs | -4.199 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.992 |
| Compound Name | (8S,9S,10R,13S,14S,17S)-17-[(2R,3R,6S)-2,3-dihydroxy-6-methyl-7-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 564.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.590112000000003 |
| Inchi | InChI=1S/C32H52O8/c1-18(16-39-29-28(37)27(36)24(34)17-40-29)5-10-26(35)32(4,38)25-9-8-22-21-7-6-19-15-20(33)11-13-30(19,2)23(21)12-14-31(22,25)3/h15,18,21-29,34-38H,5-14,16-17H2,1-4H3/t18-,21-,22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32+/m0/s1 |
| Smiles | C[C@@H](CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O)CO[C@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients