(Z,6S)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(Z,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol
PubChem CID: 163014209
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (Z,6S)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(Z,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C30H52O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLFRXAKUUDRERJ-KCQRCGAOSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.196 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.136 |
| Compound Name | (Z,6S)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(Z,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 540.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.073075600000002 |
| Inchi | InChI=1S/C30H52O8/c1-25(2,31)15-9-17-27(5,32)21-13-19-29(7,36-21)23-11-12-24(35-23)30(8)20-14-22(37-30)28(6,33)18-10-16-26(3,4)38-34/h9-10,15-16,21-24,31-34H,11-14,17-20H2,1-8H3/b15-9-,16-10-/t21-,22-,23-,24-,27+,28+,29+,30+/m1/s1 |
| Smiles | C[C@]1(CC[C@@H](O1)[C@](C)(C/C=C\C(C)(C)O)O)[C@H]2CC[C@@H](O2)[C@@]3(CC[C@@H](O3)[C@](C)(C/C=C\C(C)(C)OO)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralidium Pinnatifidum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bersama Swinnyi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Blainvillea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cheilanthes Marantae (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Geigeria Schinzii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Goniothalamus Undulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Helichrysum Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Helichrysum Sutherlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Leontice Kiangnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lophocereus Marginatus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Nemuaron Humboldtii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Ophryosporus Charua (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pachycereus Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Papaver Radicatum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Pinus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Prosopis Kuntzei (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Pteris Spinulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Stenocereus Thurberi (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients