[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15R)-2,4,9,11-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-12-yl] benzoate
PubChem CID: 16097754
Connections displayed (default: 10).
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| Topological Polar Surface Area | 150.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15R)-2,4,9,11-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-12-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C35H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXAJPCGBDGLQRG-UALRYOCGSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -5.172 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.199 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15R)-2,4,9,11-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 654.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7481638851063845 |
| Inchi | InChI=1S/C35H42O12/c1-17-23-15-34(32(6,7)47-23)26(17)27(45-31(40)22-12-10-9-11-13-22)29(43-19(3)37)33(8)24(42-18(2)36)14-25-35(16-41-25,46-21(5)39)28(33)30(34)44-20(4)38/h9-13,23-25,27-30H,14-16H2,1-8H3/t23-,24+,25-,27-,28+,29+,30+,33-,34+,35+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@]25C[C@H]1OC5(C)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients