(2R,3R,4R,5R)-2-[[(1S,3R,6S,8S,11S,12S,14S,15R,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S,5R)-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]oxane-3,4,5-triol
PubChem CID: 636999
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3R,4R,5R)-2-[[(1S,3R,6S,8S,11S,12S,14S,15R,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S,5R)-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]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C35H58O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCAKQJIYVPOAJA-TYUXRNLQSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.958 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.857 |
| Compound Name | (2R,3R,4R,5R)-2-[[(1S,3R,6S,8S,11S,12S,14S,15R,16S)-14-hydroxy-16-(hydroxymethyl)-15-[(2S,5R)-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]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 622.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1293080000000035 |
| Inchi | InChI=1S/C35H58O9/c1-29(2)21-7-8-22-31(5)15-19(37)27(32(6)11-9-24(44-32)30(3,4)41)35(31,18-36)14-13-34(22)17-33(21,34)12-10-23(29)43-28-26(40)25(39)20(38)16-42-28/h19-28,36-41H,7-18H2,1-6H3/t19-,20+,21+,22-,23-,24+,25+,26+,27+,28+,31-,32-,33+,34-,35-/m0/s1 |
| Smiles | C[C@]1(CC[C@@H](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](CO7)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