(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-6-methyloxane-3,4,5-triol
PubChem CID: 162944949
Connections displayed (default: 10).
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| Topological Polar Surface Area | 217.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C40H66O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMVVNMFBZCEQAV-SGJFDGIVSA-N |
| Fcsp3 | 0.95 |
| Logs | -3.713 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.353 |
| Compound Name | (2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.445 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 770.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.936414800000003 |
| Inchi | InChI=1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)27(16-41)52-36)9-12-40(49-6)19(2)29-26(54-40)15-25-23-8-7-21-13-22(42)14-28(39(21,5)24(23)10-11-38(25,29)4)53-37-35(48)32(45)30(43)20(3)51-37/h7,18-20,22-37,41-48H,8-17H2,1-6H3/t18-,19-,20+,22+,23+,24-,25-,26-,27+,28+,29-,30-,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriaria Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients