methyl (4S,4aS,6S,7R,7aS)-6-[(1S,4aS,7S,7aS)-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-carbonyl]oxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID: 101419892
Connections displayed (default: 10).
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| Topological Polar Surface Area | 188.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl (4S,4aS,6S,7R,7aS)-6-[(1S,4aS,7S,7aS)-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-carbonyl]oxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C27H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYNMWHZLOPICQA-SCWHPQJBSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -2.712 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.675 |
| Compound Name | methyl (4S,4aS,6S,7R,7aS)-6-[(1S,4aS,7S,7aS)-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-carbonyl]oxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 570.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5930456000000013 |
| Inchi | InChI=1S/C27H38O13/c1-10-4-5-12-15(9-37-26(18(10)12)40-27-22(31)21(30)20(29)17(7-28)39-27)23(32)38-16-6-13-14(11(16)2)8-36-25(34)19(13)24(33)35-3/h9-14,16-22,26-31H,4-8H2,1-3H3/t10-,11+,12+,13-,14+,16-,17+,18-,19-,20+,21-,22+,26-,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@H]1[C@@H](OC=C2C(=O)O[C@H]3C[C@H]4[C@@H]([C@H]3C)COC(=O)[C@@H]4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients