(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[[(1S,2R,4S,6S,7S,8R,9S,12R,13S,15S,16S,18R)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 163069569
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 307.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[[(1S,2R,4S,6S,7S,8R,9S,12R,13S,15S,16S,18R)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C45H76O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMKYPBQLTKXGFT-UOJQQLBOSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.307 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.135 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[[(1S,2R,4S,6S,7S,8R,9S,12R,13S,15S,16S,18R)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 920.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 920.498 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 921.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.563420800000006 |
| Inchi | InChI=1S/C45H76O19/c1-18(17-58-40-36(54)34(52)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-38(56)35(53)39(29(16-47)62-42)63-41-37(55)33(51)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3/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+,45+/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[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)C)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