(4S,5R,7R,8R,13S,16S,19R,22R)-7-hydroxy-8-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
PubChem CID: 101244247
Connections displayed (default: 10).
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (4S,5R,7R,8R,13S,16S,19R,22R)-7-hydroxy-8-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C41H62O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRAQGYOYQRQKSH-LCBPFCOWSA-N |
| Fcsp3 | 0.8780487804878049 |
| Logs | -4.988 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.483 |
| Compound Name | (4S,5R,7R,8R,13S,16S,19R,22R)-7-hydroxy-8-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.409 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 794.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.368278400000001 |
| Inchi | InChI=1S/C41H62O15/c1-19-36(44)29(46-6)14-34(50-19)55-37-20(2)51-32(13-26(37)42)56-38-21(3)52-33(15-30(38)47-7)53-28-12-23-9-10-24-25(40(23,4)16-27(28)43)11-8-22-17-48-41(5)35(22)31(18-49-41)54-39(24)45/h9,17,19-21,24-38,42-44H,8,10-16,18H2,1-7H3/t19-,20+,21-,24-,25-,26-,27+,28+,29+,30+,31+,32-,33+,34-,35+,36-,37+,38-,40-,41-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3[C@@H](O[C@@H](C[C@H]3OC)O[C@@H]4CC5=CC[C@H]6[C@@H]([C@]5(C[C@H]4O)C)CCC7=CO[C@@]8([C@H]7[C@@H](CO8)OC6=O)C)C)C)OC)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vincetoxicum Atratum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vincetoxicum Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients