[(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] (E)-2-methylbut-2-enoate
PubChem CID: 44233386
Connections displayed (default: 10).
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| 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] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C34H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCWXYABBLLDDKF-XALFMGAJSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -6.139 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.84 |
| 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] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 628.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.187399666666669 |
| Inchi | InChI=1S/C34H44O11/c1-8-16(2)29(39)43-28-26-32(7)22(13-23-34(26,15-41-23)45-18(4)35)42-30(19-9-11-20(36)12-10-19)44-27(32)25(38)24-17(3)21(37)14-33(24,28)31(5,6)40/h8-12,21-23,25-28,30,36-38,40H,13-15H2,1-7H3/b16-8+/t21-,22-,23+,25+,26-,27-,28-,30-,32+,33-,34-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@]3([C@H](C[C@@H]4[C@]2(CO4)OC(=O)C)O[C@@H](O[C@H]3[C@@H](C5=C([C@H](C[C@@]15C(C)(C)O)O)C)O)C6=CC=C(C=C6)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients