Tricolorin F
PubChem CID: 11331512
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| Compound Synonyms | tricolorin F, (1R,3S,5R,6S,7S,8R,10S,12R,13S,14S,15R,27S,29R,31R,32R,33S)-6,7,13,14,32,33-hexahydroxy-5-(hydroxymethyl)-12,31-dimethyl-27-pentyl-2,4,9,11,16,28,30-heptaoxatetracyclo[27.4.0.03,8.010,15]tritriacontan-17-one, (1R,3S,5R,6S,7S,8R,10S,12R,13S,14S,15R,27S,29R,31R,32R,33S)-6,7,13,14,32,33-hexahydroxy-5-(hydroxymethyl)-12,31-dimethyl-27-pentyl-2,4,9,11,16,28,30-heptaoxatetracyclo(27.4.0.03,8.010,15)tritriacontan-17-one, CHEMBL446864 |
|---|---|
| Topological Polar Surface Area | 223.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 974.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1R,3S,5R,6S,7S,8R,10S,12R,13S,14S,15R,27S,29R,31R,32R,33S)-6,7,13,14,32,33-hexahydroxy-5-(hydroxymethyl)-12,31-dimethyl-27-pentyl-2,4,9,11,16,28,30-heptaoxatetracyclo[27.4.0.03,8.010,15]tritriacontan-17-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C34H60O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLGCNDRGZMCMJB-DMPWARCPSA-N |
| Fcsp3 | 0.9705882352941176 |
| Logs | -3.912 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.217 |
| Compound Name | Tricolorin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.393 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.393 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 708.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.303401800000002 |
| Inchi | InChI=1S/C34H60O15/c1-4-5-11-14-20-15-12-9-7-6-8-10-13-16-22(36)47-29-26(40)23(37)19(3)44-33(29)48-31-28(42)25(39)21(17-35)46-34(31)49-30-27(41)24(38)18(2)43-32(30)45-20/h18-21,23-35,37-42H,4-17H2,1-3H3/t18-,19-,20+,21-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+/m1/s1 |
| Smiles | CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@@H]4[C@H]([C@H]([C@H](O[C@H]4O1)C)O)O)CO)O)O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients