[(1R,3S,5R,6S,7S,8R,11S,14Z,16Z,18S,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-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: 101370371
Connections displayed (default: 10).
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| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(1R,3S,5R,6S,7S,8R,11S,14Z,16Z,18S,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-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 | 3.8 |
| Molecular Formula | C45H52O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXYFWJDPNIHVPG-VLKZJZDLSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.742 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.333 |
| Compound Name | [(1R,3S,5R,6S,7S,8R,11S,14Z,16Z,18S,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-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 | 800.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 800.341 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 800.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.022671048275864 |
| Inchi | InChI=1S/C45H52O13/c1-24-27-18-19-29(24)30(53-38(48)26-12-6-4-7-13-26)16-10-11-17-33(47)54-32-21-20-31-42(32,51)39(49)41(23-46)36(55-41)34-37-44(52,40(3,50)22-27)35-25(2)43(31,34)58-45(56-35,57-37)28-14-8-5-9-15-28/h4-17,24-25,27,29-32,34-37,39,46,49-52H,18-23H2,1-3H3/b16-10-,17-11-/t24-,25+,27+,29-,30-,31+,32-,34?,35-,36-,37+,39+,40+,41-,42+,43-,44-,45-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@@H]1[C@H](/C=C\C=C/C(=O)O[C@H]3CC[C@@H]4[C@@]3([C@@H]([C@@]5([C@@H](O5)C6[C@]47[C@@H]([C@H]8[C@]([C@@H]6O[C@](O8)(O7)C9=CC=CC=C9)([C@](C2)(C)O)O)C)CO)O)O)OC(=O)C1=CC=CC=C1 |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Reidioides (Plant) Rel Props:Source_db:cmaup_ingredients