Charantoside Iii
PubChem CID: 23626169
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| Compound Synonyms | charantoside III, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(((1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-((2R,4E)-6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo(10.5.2.01,13.04,12.05,9)nonadec-2-en-16-yl)oxy)oxane-3,4,5-triol, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol, CHEMBL409789, 951646-19-8 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C36H56O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFMGCFIFVIVJLB-RWWGMUTBSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.264 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.242 |
| Compound Name | Charantoside Iii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.403 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 600.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.065889400000004 |
| Inchi | InChI=1S/C36H56O7/c1-21(2)9-8-10-22(3)23-13-15-34(7)25-14-16-36-26(35(25,20-41-36)18-17-33(23,34)6)11-12-27(32(36,4)5)43-31-30(40)29(39)28(38)24(19-37)42-31/h8-9,14,16,22-31,37-40H,1,10-13,15,17-20H2,2-7H3/b9-8+/t22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,33-,34+,35+,36-/m1/s1 |
| Smiles | C[C@H](C/C=C/C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC4)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients