(1R,4R)-1-[(2S,5R)-5-[(2S,5R)-5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl]-2-methyloxolan-2-yl]-4-[(2S,5R)-5-[(2S,5S)-5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl]-2-methyloxolan-2-yl]butane-1,4-diol
PubChem CID: 162950711
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.4 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4R)-1-[(2S,5R)-5-[(2S,5R)-5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl]-2-methyloxolan-2-yl]-4-[(2S,5R)-5-[(2S,5S)-5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl]-2-methyloxolan-2-yl]butane-1,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C30H54Br2Cl2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEJTYBNVYQKIKX-WJMDIBATSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.919 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.406 |
| Compound Name | (1R,4R)-1-[(2S,5R)-5-[(2S,5R)-5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl]-2-methyloxolan-2-yl]-4-[(2S,5R)-5-[(2S,5S)-5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl]-2-methyloxolan-2-yl]butane-1,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.166 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 741.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.006614000000003 |
| Inchi | InChI=1S/C30H54Br2Cl2O6/c1-25(2,33)19(31)11-15-27(5,37)23-13-17-29(7,39-23)21(35)9-10-22(36)30(8)18-14-24(40-30)28(6,38)16-12-20(32)26(3,4)34/h19-24,35-38H,9-18H2,1-8H3/t19-,20+,21-,22-,23-,24-,27+,28+,29+,30+/m1/s1 |
| Smiles | C[C@]1(CC[C@@H](O1)[C@](C)(CC[C@H](C(C)(C)Cl)Br)O)[C@@H](CC[C@H]([C@@]2(CC[C@@H](O2)[C@](C)(CC[C@@H](C(C)(C)Cl)Br)O)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients