[(1R,2R,4S,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-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-17-yl] benzoate
PubChem CID: 73350391
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2376820 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,2R,4S,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-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-17-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C34H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDCNPZNDXUXVKI-URAILZDISA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.994 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.737 |
| Compound Name | [(1R,2R,4S,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-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-17-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 604.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.221660581818183 |
| Inchi | InChI=1S/C34H36O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-14,18-19,22-23,25-27,29,35,38-39H,1,15-16H2,2-4H3/t18-,19+,22+,23-,25+,26-,27+,29+,30-,31+,32-,33-,34+/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]([C@]5([C@@H]([C@@H]3[C@H]6[C@](O6)([C@H]([C@@]2(C1=O)O)O)CO)O[C@@](O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8)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;npass_chem_all