(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1R,2R,5R,7S,10R,11R,13R,15S,18S,19S,22R)-15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.115,18.02,11.05,10.019,22]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21580246
Connections displayed (default: 10).
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1R,2R,5R,7S,10R,11R,13R,15S,18S,19S,22R)-15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.115,18.02,11.05,10.019,22]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C41H68O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHGOSAQLMJSWDC-QVBDYZLZSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.607 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.201 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1R,2R,5R,7S,10R,11R,13R,15S,18S,19S,22R)-15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.115,18.02,11.05,10.019,22]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.466 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 769.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.107988400000004 |
| Inchi | InChI=1S/C41H68O13/c1-35(2)24-10-14-38(6)25(17-22-27-20(9-13-39(27,38)7)40(8)15-16-41(53-22,54-40)36(3,4)48)37(24,5)12-11-26(35)51-34-32(28(44)21(43)19-49-34)52-33-31(47)30(46)29(45)23(18-42)50-33/h20-34,42-48H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,37-,38+,39+,40-,41-/m0/s1 |
| Smiles | C[C@@]12CC[C@@](O1)(O[C@@H]3C[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]6([C@H]3[C@@H]2CC6)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients