(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-6,10-dihydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163067361
Connections displayed (default: 10).
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| Topological Polar Surface Area | 259.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-6,10-dihydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C42H72O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVEZVTZCATVLHD-AAZOEINOSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.981 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.234 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-6,10-dihydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 816.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 816.487 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 817.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.090042600000002 |
| Inchi | InChI=1S/C42H72O15/c1-20(7-8-27(37(2,3)53)57-36-33(52)31(50)29(48)24(17-44)56-36)21-9-11-40(6)34-22(45)15-25-38(4,19-54-35-32(51)30(49)28(47)23(16-43)55-35)26(46)10-12-41(25)18-42(34,41)14-13-39(21,40)5/h20-36,43-53H,7-19H2,1-6H3/t20-,21-,22+,23-,24-,25+,26+,27-,28-,29-,30+,31+,32-,33-,34+,35-,36+,38-,39-,40+,41-,42+/m1/s1 |
| Smiles | C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3[C@H](C[C@@H]6[C@]4(C5)CC[C@@H]([C@]6(C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strophanthus Gratus (Plant) Rel Props:Source_db:cmaup_ingredients