Mezzettiasideide 10
PubChem CID: 10627463
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| Compound Synonyms | Mezzettiasideide 10, ((2S,3S,4S,5R,6R)-4-((2S,3R,4R,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl) hexanoate, [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate, CHEMBL450967 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C30H52O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMGCKUQOPBVFGF-VCWYJWSKSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.889 |
| Rotatable Bond Count | 20.0 |
| Logd | 3.46 |
| Compound Name | Mezzettiasideide 10 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.346 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 604.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0413508 |
| Inchi | InChI=1S/C30H52O12/c1-7-9-11-12-13-15-17-36-29-24(35)27(26(19(4)37-29)41-22(33)16-14-10-8-2)42-30-28(40-21(6)32)23(34)25(18(3)38-30)39-20(5)31/h18-19,23-30,34-35H,7-17H2,1-6H3/t18-,19-,23+,24+,25-,26-,27-,28+,29+,30-/m0/s1 |
| Smiles | CCCCCCCCO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)CCCCC)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)O)OC(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mezzettia Leptopoda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all