(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,6R)-6-[[(2S,3S,6S,8S,11R,14R,17R,18S,19S)-19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
PubChem CID: 118724171
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| Compound Synonyms | CHEMBL3360251 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (2S,3R,4R,5R,6R)-2-[(2R,3R,4R,6R)-6-[[(2S,3S,6S,8S,11R,14R,17R,18S,19S)-19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C35H56O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGLFJRGOZFRYPI-LSJLSSNNSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.507 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.035 |
| Compound Name | (2S,3R,4R,5R,6R)-2-[(2R,3R,4R,6R)-6-[[(2S,3S,6S,8S,11R,14R,17R,18S,19S)-19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.382 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 652.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.959396400000004 |
| Inchi | InChI=1S/C35H56O11/c1-16-24(36)27(40-7)25(37)31(42-16)44-26-17(2)41-23(15-20(26)39-6)43-19-11-12-32(3)18(14-19)10-13-35-22-9-8-21-33(22,4)30(38)28(29(32)35)45-34(21,5)46-35/h16-31,36-38H,8-15H2,1-7H3/t16-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27-,28?,29-,30-,31+,32+,33-,34?,35-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@]4([C@H](C3)CC[C@]56[C@@H]4C7[C@H]([C@]8([C@H]5CC[C@H]8C(O7)(O6)C)C)O)C)C)O)OC)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all