(2R,3R,4R,5R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-[(6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 10486267
Connections displayed (default: 10).
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| Topological Polar Surface Area | 335.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-[(6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C51H84O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLUTTXMPJCVUFR-CDTLPVIRSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.168 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.386 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[(2R,3S,4S,6S)-4-hydroxy-6-[(6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1048.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1048.55 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1049.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.656908200000006 |
| Inchi | InChI=1S/C51H84O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-48-44(72-47-41(62)38(59)35(56)30(17-53)69-47)42(63)43(71-46-40(61)36(57)33(54)22(3)66-46)31(70-48)19-64-45-39(60)37(58)34(55)29(16-52)68-45/h20-48,52-63H,6-19H2,1-5H3/t20?,21-,22-,23?,24-,25?,26?,27?,28?,29+,30+,31+,32?,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43+,44?,45+,46+,47+,48-,49-,50-,51+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H](C([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4CC[C@]5(C(C4)CCC6C5CC[C@]7(C6CC8C7[C@@H]([C@]9(O8)CCC(CO9)C)C)C)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients