methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-4-[(E)-3-[(2S,3R)-5-[[(1S,4aS,6R,7S,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 102004838
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| Compound Synonyms | Dipsanoside A, 889678-62-0 |
|---|---|
| Topological Polar Surface Area | 557.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 103.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Iupac Name | methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-4-[(E)-3-[(2S,3R)-5-[[(1S,4aS,6R,7S,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -4.0 |
| Molecular Formula | C66H90O37 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGFCDHIJCNLFPY-ZBXZQQMGSA-N |
| Fcsp3 | 0.7121212121212122 |
| Logs | -1.954 |
| Rotatable Bond Count | 28.0 |
| Logd | 0.478 |
| Compound Name | methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-4-[(E)-3-[(2S,3R)-5-[[(1S,4aS,6R,7S,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1474.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1474.52 |
| Hydrogen Bond Acceptor Count | 37.0 |
| Molecular Weight | 1475.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.619535800000006 |
| Inchi | InChI=1S/C66H90O37/c1-7-25-27(30(18-90-59(25)100-63-51(80)47(76)43(72)36(14-68)96-63)57(86)94-34-11-28-31(55(84)88-5)19-92-61(40(28)22(34)3)102-65-53(82)49(78)45(74)38(16-70)98-65)10-9-24(13-67)42-26(8-2)60(101-64-52(81)48(77)44(73)37(15-69)97-64)91-21-33(42)58(87)95-35-12-29-32(56(85)89-6)20-93-62(41(29)23(35)4)103-66-54(83)50(79)46(75)39(17-71)99-66/h7-9,13,18-23,25-29,34-54,59-66,68-83H,1-2,10-12,14-17H2,3-6H3/b24-9-/t22-,23+,25+,26+,27-,28+,29+,34-,35+,36+,37+,38+,39+,40+,41+,42?,43+,44+,45+,46+,47-,48-,49-,50-,51+,52+,53+,54+,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CO[C@H]([C@@H]([C@@H]4C/C=C(/C=O)\C5[C@H]([C@@H](OC=C5C(=O)O[C@@H]6C[C@H]7[C@@H]([C@@H]6C)[C@@H](OC=C7C(=O)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C=C)C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients