(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-5,6-dimethylheptan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101670397
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 292.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Inchi Key | UJAPBFVIKLPNRH-BOPBTWSKSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 57.0 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-5,6-dimethylheptan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 820.446 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 820.446 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-5,6-dimethylheptan-2-yl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.2904954000000037 |
| Inchi | InChI=1S/C40H68O17/c1-16(21(42)13-38(5,51)36(2,3)50)18-7-8-19-25-20(9-10-37(18,19)4)39(6)24(43)11-17(12-40(39,52)33-32(25)57-33)54-35-31(49)29(47)27(45)23(56-35)15-53-34-30(48)28(46)26(44)22(14-41)55-34/h16-35,41-52H,7-15H2,1-6H3/t16-,17-,18+,19-,20-,21+,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,37+,38-,39-,40-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]4[C@H](O4)[C@@]5([C@@]3([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)O)C)[C@@H](C[C@@](C)(C(C)(C)O)O)O |
| Xlogp | -1.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C40H68O17 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients