(2S,3R,4S,5S,6R)-2-[(3S,6R)-3-hydroxy-6-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-6,9-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101794560
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 298.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(3S,6R)-3-hydroxy-6-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-6,9-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C46H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IEYMGWBHBUGYQW-CBXJYVPHSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.229 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.186 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(3S,6R)-3-hydroxy-6-[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-6,9-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 918.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 918.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 919.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.727594400000003 |
| Inchi | InChI=1S/C46H78O18/c1-20(8-9-27(51)42(4,5)64-40-36(58)33(55)32(54)25(16-47)62-40)29-21(48)15-44(7)26-14-24(61-38-34(56)30(52)22(49)17-59-38)37-41(2,3)28(63-39-35(57)31(53)23(50)18-60-39)10-11-46(37)19-45(26,46)13-12-43(29,44)6/h20-40,47-58H,8-19H2,1-7H3/t20-,21+,22-,23-,24+,25-,26+,27+,28+,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,40+,43-,44+,45+,46-/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3C[C@@H]([C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Minima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rodgersia Aesculifolia (Plant) Rel Props:Source_db:cmaup_ingredients