(3E)-3-[2-[(4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethylidene]furan-2-one
PubChem CID: 162949609
Connections displayed (default: 10).
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3E)-3-[2-[(4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethylidene]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C26H38O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LNBAINYGSDGALX-XTGQSCIOSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.947 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.941 |
| Compound Name | (3E)-3-[2-[(4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethylidene]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.844308400000001 |
| Inchi | InChI=1S/C26H38O8/c1-14-5-8-18-25(2,3)19(34-24-22(30)21(29)20(28)17(13-27)33-24)9-11-26(18,4)16(14)7-6-15-10-12-32-23(15)31/h6,10,12,17-22,24,27-30H,5,7-9,11,13H2,1-4H3/b15-6+/t17-,18-,19+,20-,21+,22-,24+,26-/m1/s1 |
| Smiles | CC1=C([C@]2(CC[C@@H](C([C@H]2CC1)(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C/C=C/4\C=COC4=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Flacourtia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients