(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-4-[(1S,2S,4R,6S,7R,8S,9R,12S,13S,16R,18S)-6-hydroxy-7,9,13-trimethyl-16-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
PubChem CID: 163050331
Connections displayed (default: 10).
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| Topological Polar Surface Area | 287.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-4-[(1S,2S,4R,6S,7R,8S,9R,12S,13S,16R,18S)-6-hydroxy-7,9,13-trimethyl-16-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C44H74O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISFAETRPBLFKQD-YBKKFMIHSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.451 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.454 |
| Compound Name | (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-4-[(1S,2S,4R,6S,7R,8S,9R,12S,13S,16R,18S)-6-hydroxy-7,9,13-trimethyl-16-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 890.488 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 890.488 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 891.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.717459600000005 |
| Inchi | InChI=1S/C44H74O18/c1-19(16-56-40-37(53)34(50)32(48)28(15-45)60-40)7-12-44(55)20(2)30-27(62-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)59-41-38(54)35(51)33(49)29(61-41)18-58-39-36(52)31(47)26(46)17-57-39/h19-41,45-55H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41+,42+,43-,44+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@]2(CC[C@H]4[C@@H]3CC[C@@H]5[C@@]4(CC[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](CO7)O)O)O)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Megistocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Geranium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Persea Kusanoi (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Senecio Isatideus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients