(2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17S)-13,14,17-trihydroxy-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: 122187144
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3608826 |
|---|---|
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17S)-13,14,17-trihydroxy-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 | 1.2 |
| Molecular Formula | C35H58O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXPDAPUZTZQHLG-AQKHHSKRSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.495 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.3 |
| Compound Name | (2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17S)-13,14,17-trihydroxy-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 | 654.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.398 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 654.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.332295600000001 |
| Inchi | InChI=1S/C35H58O11/c1-29(2)18-7-8-19-32(6)27(42)25(41)26(31(5)11-9-22(46-31)30(3,4)43)35(32,16-36)20(38)13-34(19)15-33(18,34)12-10-21(29)45-28-24(40)23(39)17(37)14-44-28/h17-28,36-43H,7-16H2,1-6H3/t17-,18+,19+,20+,21+,22-,23+,24-,25-,26-,27+,28+,31+,32-,33-,34+,35-/m1/s1 |
| Smiles | C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2[C@H]([C@@H]([C@@]3([C@@]2([C@H](C[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)O)CO)C)O)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