(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 23304329
Connections displayed (default: 10).
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| Topological Polar Surface Area | 298.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C47H80O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDYWIMCSAUNOHC-LIADBCFTSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.075 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.533 |
| Compound Name | (2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 932.534 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 932.534 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 933.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.748561800000006 |
| Inchi | InChI=1S/C47H80O18/c1-21(8-11-28(50)42(3,4)59)30-24(63-41-38(58)35(55)33(53)25(64-41)18-61-39-37(57)34(54)31(51)22(2)62-39)16-45(7)27-10-9-26-43(5,20-48)29(65-40-36(56)32(52)23(49)17-60-40)12-13-46(26)19-47(27,46)15-14-44(30,45)6/h21-41,48-59H,8-20H2,1-7H3/t21-,22-,23-,24+,25-,26+,27+,28+,29+,30+,31+,32-,33+,34-,35+,36-,37-,38-,39-,40+,41-,43-,44-,45+,46-,47+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3C[C@]4([C@@H]5CC[C@H]6[C@@]([C@H](CC[C@]67[C@]5(C7)CC[C@@]4([C@H]3[C@H](C)CC[C@@H](C(C)(C)O)O)C)O[C@H]8[C@@H]([C@@H]([C@@H](CO8)O)O)O)(C)CO)C)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Foetidum (Plant) Rel Props:Source_db:cmaup_ingredients