[(1R,2S,3S,5R,6S,7S,8R,10S,11S,14Z,16Z,18S,19S,22R,24R,25S,26R,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate
PubChem CID: 24893848
Connections displayed (default: 10).
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| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(1R,2S,3S,5R,6S,7S,8R,10S,11S,14Z,16Z,18S,19S,22R,24R,25S,26R,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C46H54O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDIWBBJUVBDSOV-KUEKNSTDSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -3.824 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.691 |
| Compound Name | [(1R,2S,3S,5R,6S,7S,8R,10S,11S,14Z,16Z,18S,19S,22R,24R,25S,26R,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 814.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.356 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 814.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.384243474576274 |
| Inchi | InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/b17-11-,18-12-/t24-,25-,26+,28+,30-,31-,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46?/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@@]6([C@@H]([C@@H]3[C@H]7[C@](O7)([C@H]([C@@]2([C@H]1OC(=O)/C=C\C=C/[C@@H]([C@H]8CC[C@@H]([C@@H]8C)C[C@@]6(C)O)OC(=O)C9=CC=CC=C9)O)O)CO)OC(O5)(O4)C1=CC=CC=C1)O)C |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Reidioides (Plant) Rel Props:Source_db:cmaup_ingredients