Charantoside Vii
PubChem CID: 23626324
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| Compound Synonyms | charantoside VII, (1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-((2R,4E)-6-methylhepta-4,6-dien-2-yl)-16-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-18-oxapentacyclo(10.5.2.01,13.04,12.05,9)nonadec-2-en-19-one, (1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one, CHEMBL251068, 951646-23-4 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-19-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C36H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRCUTJGBMBTKOT-CWBTZBRRSA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -4.682 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.078 |
| Compound Name | Charantoside Vii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 614.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.969884 |
| Inchi | InChI=1S/C36H54O8/c1-20(2)9-8-10-21(3)22-13-15-34(7)24-14-16-36-25(35(24,31(41)44-36)18-17-33(22,34)6)11-12-26(32(36,4)5)43-30-29(40)28(39)27(38)23(19-37)42-30/h8-9,14,16,21-30,37-40H,1,10-13,15,17-19H2,2-7H3/b9-8+/t21-,22-,23-,24+,25+,26+,27-,28+,29-,30+,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=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients