3-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
PubChem CID: 101657145
Connections displayed (default: 10).
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| Topological Polar Surface Area | 259.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 3-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C38H42O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDROCAXFBDYXRD-PMVAQOBLSA-N |
| Fcsp3 | 0.5263157894736842 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 3-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.237 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 786.237 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 786.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.580148914285717 |
| Inchi | InChI=1S/C38H42O18/c1-11-9-10-17-20-18(11)34(46)54-30-19-15(26(42)22(21(20)30)35(47)52-17)7-6-8-16(19)53-37-32(27(43)23(39)12(2)50-37)56-38-33(28(44)24(40)13(3)51-38)55-36-29(45)31(48-5)25(41)14(4)49-36/h6-10,12-14,23-25,27-29,31-33,36-45H,1-5H3/t12-,13-,14-,23+,24+,25+,27+,28+,29-,31+,32-,33-,36-,37+,38-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=CC=CC4=C3C5=C6C7=C(C=CC(=C7C(=O)O5)C)OC(=O)C6=C4O)C)O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)OC)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients