(2R,3R,4R,5R,6S)-2-[(2R)-4-[(1S,2R,4R,6R,7S,8R,9S,12S,13R,15S,16S,18S)-16-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163093684
Connections displayed (default: 10).
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| Topological Polar Surface Area | 307.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[(2R)-4-[(1S,2R,4R,6R,7S,8R,9S,12S,13R,15S,16S,18S)-16-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C44H74O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLAUJYFETVMGAO-SIMOTJMGSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.72 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.258 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[(2R)-4-[(1S,2R,4R,6R,7S,8R,9S,12S,13R,15S,16S,18S)-16-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 906.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 906.482 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 907.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.552053400000005 |
| Inchi | InChI=1S/C44H74O19/c1-18(16-57-39-37(55)34(52)32(50)28(14-45)60-39)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)59-41-38(35(53)33(51)29(15-46)61-41)62-40-36(54)31(49)25(48)17-58-40/h18-41,45-56H,5-17H2,1-4H3/t18-,19+,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(C[C@@H]([C@H](C5)O[C@H]6[C@H]([C@H]([C@H]([C@@H](O6)CO)O)O)O[C@H]7[C@H]([C@H]([C@@H](CO7)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 | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geranium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Persea Kusanoi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Senecio Isatideus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients