[(2S,3R,4S,5S,6R)-2-[[(1R,4aR,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 11642056
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[[(1R,4aR,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C30H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDHLCYDUVHZRHO-DXHZZLNSSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.857 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.853 |
| Compound Name | [(2S,3R,4S,5S,6R)-2-[[(1R,4aR,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.106785800000002 |
| Inchi | InChI=1S/C30H42O7/c1-19(2)21-13-16-29(3)14-8-15-30(4,23(29)17-21)37-28-27(26(34)25(33)22(18-31)35-28)36-24(32)12-11-20-9-6-5-7-10-20/h5-7,9-12,21-23,25-28,31,33-34H,1,8,13-18H2,2-4H3/b12-11+/t21-,22-,23-,25-,26+,27-,28+,29-,30-/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2(CCC[C@@]([C@@H]2C1)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=CC=C4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Oryzetorum (Plant) Rel Props:Source_db:cmaup_ingredients