(E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-3-en-1-ol
PubChem CID: 102394727
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| Topological Polar Surface Area | 77.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-3-en-1-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C30H51BrO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJTXYVOUNQSSNW-URNFXHFVSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.919 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.958 |
| Compound Name | (E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-3-en-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.287 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 587.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.067243200000003 |
| Inchi | InChI=1S/C30H51BrO6/c1-19(9-11-22(32)28(6)17-14-23(36-28)26(2,3)33)20-10-12-24-29(7,35-20)18-15-25(34-24)30(8)16-13-21(31)27(4,5)37-30/h9,20-25,32-33H,10-18H2,1-8H3/b19-9+/t20-,21-,22+,23-,24-,25-,28-,29+,30+/m1/s1 |
| Smiles | C/C(=C\C[C@@H]([C@]1(CC[C@@H](O1)C(C)(C)O)C)O)/[C@H]2CC[C@@H]3[C@@](O2)(CC[C@@H](O3)[C@@]4(CC[C@H](C(O4)(C)C)Br)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients