(5S,6R)-2-[(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]-6,10-dimethylundeca-1,9-diene-5,6-diol
PubChem CID: 23425823
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5S,6R)-2-[(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]-6,10-dimethylundeca-1,9-diene-5,6-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C30H51BrO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGGUAYSXQZKRPV-CIXNMJELSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.554 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.494 |
| Compound Name | (5S,6R)-2-[(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]-6,10-dimethylundeca-1,9-diene-5,6-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.292 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.292 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 571.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.664649400000003 |
| Inchi | InChI=1S/C30H51BrO5/c1-20(2)10-9-17-28(6,33)24(32)13-11-21(3)22-12-14-25-29(7,35-22)19-16-26(34-25)30(8)18-15-23(31)27(4,5)36-30/h10,22-26,32-33H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24+,25-,26-,28-,29+,30+/m1/s1 |
| Smiles | CC(=CCC[C@](C)([C@H](CCC(=C)[C@H]1CC[C@@H]2[C@@](O1)(CC[C@@H](O2)[C@@]3(CC[C@H](C(O3)(C)C)Br)C)C)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients