Ixwjjtsvxlgpfh-dgbqbndasa-
PubChem CID: 10909454
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| Compound Synonyms | CHEMBL502664, IXWJJTSVXLGPFH-DGBQBNDASA-, InChI=1/C76H114O37/c1-30-56(108-64-55(94)58(37(82)28-102-64)109-66-53(92)49(88)60(41(26-78)106-66)110-63-50(89)45(84)36(81)27-101-63)48(87)52(91)65(103-30)111-61-54(93)57(107-44(83)14-11-32-21-38(98-8)59(100-10)39(22-32)99-9)31(2)104-68(61)113-70(97)75-18 |
|---|---|
| Topological Polar Surface Area | 563.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 113.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 38.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Molecular Formula | C76H114O37 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXWJJTSVXLGPFH-DGBQBNDASA-N |
| Fcsp3 | 0.8289473684210527 |
| Logs | -2.509 |
| Rotatable Bond Count | 24.0 |
| Logd | 0.63 |
| Compound Name | Ixwjjtsvxlgpfh-dgbqbndasa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1618.7 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1618.7 |
| Hydrogen Bond Acceptor Count | 37.0 |
| Molecular Weight | 1619.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 38.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.567200235398236 |
| Inchi | InChI=1S/C76H114O37/c1-30-56(108-64-55(94)58(37(82)28-102-64)109-66-53(92)49(88)60(41(26-78)106-66)110-63-50(89)45(84)36(81)27-101-63)48(87)52(91)65(103-30)111-61-54(93)57(107-44(83)14-11-32-21-38(98-8)59(100-10)39(22-32)99-9)31(2)104-68(61)113-70(97)75-18-17-71(3,4)23-34(75)33-12-13-42-72(5)24-35(80)62(112-67-51(90)47(86)46(85)40(25-77)105-67)74(7,69(95)96)43(72)15-16-73(42,6)76(33,29-79)20-19-75/h11-12,14,21-22,30-31,34-37,40-43,45-58,60-68,77-82,84-94H,13,15-20,23-29H2,1-10H3,(H,95,96)/b14-11+/t30-,31+,34-,35-,36-,37+,40+,41+,42+,43+,45-,46+,47-,48-,49+,50+,51+,52+,53+,54-,55+,56-,57-,58-,60-,61+,62-,63-,64-,65-,66-,67-,68-,72+,73+,74-,75-,76-/m0/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]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)/C=C/C9=CC(=C(C(=C9)OC)OC)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Muraltia Heisteria (Plant) Rel Props:Source_db:cmaup_ingredients