[(1R,2R,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,23S,25R)-10,11,12-trihydroxy-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methyl benzoate
PubChem CID: 73350390
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| Compound Synonyms | CHEMBL2376809 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1R,2R,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,23S,25R)-10,11,12-trihydroxy-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C37H50O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVCUWWNEJYSTOS-RVXSWFTCSA-N |
| Fcsp3 | 0.7567567567567568 |
| Logs | -4.007 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.541 |
| Compound Name | [(1R,2R,4R,5R,6S,7S,9R,10S,11R,12S,13S,14S,15R,23S,25R)-10,11,12-trihydroxy-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-9-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 638.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.095069339130437 |
| Inchi | InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(38)36(41,27(25)37)32(40)34(30(26)43-34)19-42-31(39)24-15-11-9-12-16-24/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26-,27-,28+,29-,30+,32-,33-,34+,35-,36-,37-/m1/s1 |
| Smiles | C[C@@H]1CCCCCCC[C@]23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7O)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)O)COC(=O)C8=CC=CC=C8 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients