[(1R,2S,5R,7S,9S,11R,12R,15S,17S,18S,19S)-2-acetyloxy-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate
PubChem CID: 44233385
Connections displayed (default: 10).
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,5R,7S,9S,11R,12R,15S,17S,18S,19S)-2-acetyloxy-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C36H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVBFIJHUOKVCCJ-MMJDANQTSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -5.102 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.658 |
| Compound Name | [(1R,2S,5R,7S,9S,11R,12R,15S,17S,18S,19S)-2-acetyloxy-12,15-dihydroxy-9-(4-hydroxyphenyl)-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 650.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.703906370212769 |
| Inchi | InChI=1S/C36H42O11/c1-18-23(39)16-35(33(3,4)42)26(18)27(40)29-34(5)24(44-32(46-29)21-11-13-22(38)14-12-21)15-25-36(17-43-25,47-19(2)37)28(34)30(35)45-31(41)20-9-7-6-8-10-20/h6-14,23-25,27-30,32,38-40,42H,15-17H2,1-5H3/t23-,24-,25+,27+,28-,29-,30-,32-,34+,35-,36-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@H]3[C@@]4([C@H](C[C@@H]5[C@]([C@H]4[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C6=CC=CC=C6)(CO5)OC(=O)C)O[C@@H](O3)C7=CC=C(C=C7)O)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients