(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11039570
Connections displayed (default: 10).
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C36H60O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SINCDAOITNCHRQ-KKOSHVEDSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.546 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.598 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.419 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 652.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.211669200000004 |
| Inchi | InChI=1S/C36H60O10/c1-30(2)21-7-8-22-32(5)15-19(39)28(33(6)11-9-24(46-33)31(3,4)43)36(32,18-38)14-13-35(22)17-34(21,35)12-10-23(30)45-29-27(42)26(41)25(40)20(16-37)44-29/h19-29,37-43H,7-18H2,1-6H3/t19-,20+,21-,22-,23-,24?,25+,26-,27+,28+,29-,32-,33-,34+,35-,36-/m0/s1 |
| Smiles | C[C@]1(CCC(O1)C(C)(C)O)[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)CO)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients