[(1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,14S,16R,18R)-5,6,7-trihydroxy-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-8-yl]methyl benzoate
PubChem CID: 101518724
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,14S,16R,18R)-5,6,7-trihydroxy-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-8-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C34H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKRXIDRIIJZHJE-XQGLGCFGSA-N |
| Fcsp3 | 0.5588235294117647 |
| Logs | -4.086 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.441 |
| Compound Name | [(1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,14S,16R,18R)-5,6,7-trihydroxy-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-8-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.316059427906979 |
| Inchi | InChI=1S/C34H38O9/c1-18(2)30-16-20(4)33-23-15-19(3)25(35)32(23,38)29(37)31(17-39-28(36)21-11-7-5-8-12-21)27(40-31)24(33)26(30)41-34(42-30,43-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35,37-38H,1,15-17H2,2-4H3/t19-,20+,23+,24+,25-,26+,27-,29+,30+,31-,32+,33-,34+/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@@]34[C@@H](C[C@]5([C@@H]([C@@H]3[C@H]6[C@](O6)([C@H]([C@@]2([C@H]1O)O)O)COC(=O)C7=CC=CC=C7)O[C@](O5)(O4)C8=CC=CC=C8)C(=C)C)C |
| 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