(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(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]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 102024208
Connections displayed (default: 10).
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| Topological Polar Surface Area | 248.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(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]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C42H70O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPPPESTUUSAHJH-KRNPZNLXSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.255 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.832 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(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]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 814.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.471 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 815.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.664443400000005 |
| Inchi | InChI=1S/C42H70O15/c1-36(2)23-7-8-24-38(5)15-20(45)33(39(6)11-9-26(57-39)37(3,4)52)42(38,19-44)14-13-41(24)18-40(23,41)12-10-25(36)56-35-32(51)30(49)28(47)22(55-35)17-53-34-31(50)29(48)27(46)21(16-43)54-34/h20-35,43-52H,7-19H2,1-6H3/t20-,21+,22+,23-,24-,25-,26?,27+,28-,29-,30-,31+,32+,33+,34+,35-,38-,39-,40+,41-,42-/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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)CO)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients