(2R,3R,4S,5S,6R)-2-[[(1S,2R,5R,7S,10R,11R,15S,19S,20S,21S,23R)-7-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-20-(hydroxymethyl)-1,2,6,6,10,17,17-heptamethyl-22-oxahexacyclo[12.9.0.02,11.05,10.015,20.021,23]tricos-13-en-19-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101414985
Connections displayed (default: 10).
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| Topological Polar Surface Area | 429.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,2R,5R,7S,10R,11R,15S,19S,20S,21S,23R)-7-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-20-(hydroxymethyl)-1,2,6,6,10,17,17-heptamethyl-22-oxahexacyclo[12.9.0.02,11.05,10.015,20.021,23]tricos-13-en-19-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C58H94O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GURURAVVAZCHBN-JJFYYJCGSA-N |
| Fcsp3 | 0.9655172413793104 |
| Logs | -3.021 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.208 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1S,2R,5R,7S,10R,11R,15S,19S,20S,21S,23R)-7-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-20-(hydroxymethyl)-1,2,6,6,10,17,17-heptamethyl-22-oxahexacyclo[12.9.0.02,11.05,10.015,20.021,23]tricos-13-en-19-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1222.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1222.6 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1223.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.881750600000007 |
| Inchi | InChI=1S/C58H94O27/c1-53(2)14-23-22-8-9-30-55(5)12-11-31(54(3,4)29(55)10-13-56(30,6)57(22,7)46-47(85-46)58(23,21-62)32(15-53)82-49-42(73)38(69)34(65)25(16-59)77-49)81-51-44(84-50-43(74)39(70)35(66)26(17-60)78-50)37(68)28(20-76-51)80-52-45(40(71)36(67)27(18-61)79-52)83-48-41(72)33(64)24(63)19-75-48/h8,23-52,59-74H,9-21H2,1-7H3/t23-,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-,52-,55-,56+,57-,58+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@@H]5[C@@H](O5)[C@@]6([C@H]4CC(C[C@@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)CO)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sedum Acre (Plant) Rel Props:Source_db:cmaup_ingredients