[(1S,2S,4R,5S,6R,7S,8R,10S,11R,12R,14R,15R)-5,6,7,11,14-pentahydroxy-4-(hydroxymethyl)-8,12-dimethyl-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-15-yl] benzoate
PubChem CID: 101518726
Connections displayed (default: 10).
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| Topological Polar Surface Area | 160.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2S,4R,5S,6R,7S,8R,10S,11R,12R,14R,15R)-5,6,7,11,14-pentahydroxy-4-(hydroxymethyl)-8,12-dimethyl-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-15-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C27H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOBWHVWPNZGFMD-FUIJOQDSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.503 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.037 |
| Compound Name | [(1S,2S,4R,5S,6R,7S,8R,10S,11R,12R,14R,15R)-5,6,7,11,14-pentahydroxy-4-(hydroxymethyl)-8,12-dimethyl-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadecan-15-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.410604533333334 |
| Inchi | InChI=1S/C27H36O9/c1-13(2)24(32)11-15(4)26(33)17-10-14(3)19(29)27(17,34)23(31)25(12-28)21(36-25)18(26)20(24)35-22(30)16-8-6-5-7-9-16/h5-9,14-15,17-21,23,28-29,31-34H,1,10-12H2,2-4H3/t14-,15-,17+,18-,19+,20-,21+,23-,24-,25+,26+,27-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@]3([C@@H](C[C@]([C@@H]([C@@H]3[C@H]4[C@](O4)([C@H]([C@@]2([C@H]1O)O)O)CO)OC(=O)C5=CC=CC=C5)(C(=C)C)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients