(5R,8S,19R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-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: 101109728
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (5R,8S,19R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-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 | 1.4 |
| Molecular Formula | C34H50O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVTPLBKGSPXMSB-AVDSRNHPSA-N |
| Fcsp3 | 0.8529411764705882 |
| Logs | -4.142 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.748 |
| Compound Name | (5R,8S,19R)-8-[(2R,3R,4R,5R,6R)-5-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-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 | 650.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.33 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.407824400000003 |
| Inchi | InChI=1S/C34H50O12/c1-16-27(36)23(35)13-25(42-16)46-29-17(2)43-32(28(37)30(29)39-5)44-20-10-11-33(3)19(12-20)7-8-21-22(33)9-6-18-14-40-34(4)26(18)24(15-41-34)45-31(21)38/h7,14,16-17,20-30,32,35-37H,6,8-13,15H2,1-5H3/t16-,17+,20-,21?,22?,23-,24?,25-,26?,27-,28+,29+,30+,32-,33-,34-/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@@H]([C@H]2OC)O)O[C@H]3CC[C@@]4(C5CCC6=CO[C@@]7(C6C(CO7)OC(=O)C5CC=C4C3)C)C)C)O)O |
| Nring | 7.0 |
| 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