2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5R)-5-[(2S,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol
PubChem CID: 163023798
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 865.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5R)-5-[(2S,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C30H51BrO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHYMUZLNURDSFR-QPWIKGDSSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.991 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.047 |
| Compound Name | 2-[(2S,5R)-5-[(2S,5R)-5-[(2S,5R)-5-[(2S,4aS,7R,9aR)-7-bromo-2,6,6,9a-tetramethyl-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.142543200000002 |
| Inchi | InChI=1S/C30H51BrO6/c1-25(2,32)20-12-16-28(6,35-20)23-13-17-27(5,36-23)21-9-10-22(33-21)29(7)18-14-24-30(8,37-29)15-11-19(31)26(3,4)34-24/h19-24,32H,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@]2(CC[C@H](O2)C(C)(C)O)C)[C@@H]3CC[C@@H](O3)[C@@]4(CC[C@H]5[C@](O4)(CC[C@H](C(O5)(C)C)Br)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients