CID 101400640
PubChem CID: 101400640
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| Compound Synonyms | DTXSID601345699, 876384-46-2, (4S,5R,7R,8R,13S,16S,19R,22R)-7-Hydroxy-8-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 |
|---|---|
| Topological Polar Surface Area | 258.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (4S,5R,7R,8R,13S,16S,19R,22R)-7-hydroxy-8-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 | 0.2 |
| Molecular Formula | C47H72O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNOYMYGRNNZTRO-PPNWFFGZSA-N |
| Fcsp3 | 0.8936170212765957 |
| Logs | -4.412 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.794 |
| Compound Name | CID 101400640 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 956.462 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 956.462 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 957.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.167552600000003 |
| Inchi | InChI=1S/C47H72O20/c1-20-41(65-36-15-31(56-7)43(22(3)61-36)67-45-40(53)39(52)38(51)32(17-48)64-45)27(49)13-34(59-20)66-42-21(2)60-35(14-30(42)55-6)62-29-12-24-9-10-25-26(46(24,4)16-28(29)50)11-8-23-18-57-47(5)37(23)33(19-58-47)63-44(25)54/h9,18,20-22,25-43,45,48-53H,8,10-17,19H2,1-7H3/t20-,21-,22+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43+,45+,46+,47+/m1/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]2OC)O[C@@H]3CC4=CC[C@H]5[C@@H]([C@]4(C[C@H]3O)C)CCC6=CO[C@@]7([C@H]6[C@@H](CO7)OC5=O)C)C)O)O[C@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC |
| Nring | 9.0 |
| 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