1-[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-8,9-dihydroxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]ethanone
PubChem CID: 118724169
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| Compound Synonyms | CHEMBL3360249 |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | 1-[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-8,9-dihydroxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C41H66O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJEXOKKVHFUILN-QTHQHZGVSA-N |
| Fcsp3 | 0.975609756097561 |
| Logs | -3.624 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.802 |
| Compound Name | 1-[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-8,9-dihydroxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 830.43 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 830.43 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 831.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7901644000000037 |
| Inchi | InChI=1S/C41H66O17/c1-17(43)22-10-13-41-39(22,5)35(49)30(48)34-38(4)11-9-21(14-20(38)8-12-40(34,41)58-41)54-25-15-23(50-6)31(18(2)52-25)56-37-29(47)33(51-7)32(19(3)53-37)57-36-28(46)27(45)26(44)24(16-42)55-36/h18-37,42,44-49H,8-16H2,1-7H3/t18-,19-,20+,21+,22-,23-,24-,25+,26-,27+,28-,29-,30+,31-,32-,33+,34-,35-,36+,37+,38+,39+,40+,41-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@]45[C@@H]3[C@@H]([C@H]([C@]6([C@]4(O5)CC[C@@H]6C(=O)C)C)O)O)C)OC)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Hatonii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Marsdenia Roylei (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Marsdenia Tinctoria (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Marsdenia Tirunelvelica (Plant) Rel Props:Reference: