[(1S,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,11,16-triacetyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate
PubChem CID: 162917556
Connections displayed (default: 10).
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,11,16-triacetyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C42H48O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDZBMHPXAGXGNB-ZCUXWNRTSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.583 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.66 |
| Compound Name | [(1S,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,11,16-triacetyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 760.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.309 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 760.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.961819145454546 |
| Inchi | InChI=1S/C42H48O13/c1-23-29(53-32(46)19-18-27-14-10-8-11-15-27)21-41(39(5,6)49)33(23)34(47)36(54-38(48)28-16-12-9-13-17-28)40(7)30(51-24(2)43)20-31-42(22-50-31,55-26(4)45)35(40)37(41)52-25(3)44/h8-19,29-31,34-37,47,49H,20-22H2,1-7H3/b19-18+/t29-,30-,31+,34+,35+,36-,37-,40+,41-,42-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)/C=C/C5=CC=CC=C5)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients