(1S,4aS,6S,7R,7aS)-6-[(E)-3-[4-(2-aminoacetyl)oxyphenyl]prop-2-enoyl]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-carboxylic acid
PubChem CID: 162974237
Connections displayed (default: 10).
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| Topological Polar Surface Area | 225.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4aS,6S,7R,7aS)-6-[(E)-3-[4-(2-aminoacetyl)oxyphenyl]prop-2-enoyl]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-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C27H33NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVJKGSOYHDJBEK-MBVIDQTGSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -2.24 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.005 |
| Compound Name | (1S,4aS,6S,7R,7aS)-6-[(E)-3-[4-(2-aminoacetyl)oxyphenyl]prop-2-enoyl]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-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 579.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 579.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 579.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2468336829268296 |
| Inchi | InChI=1S/C27H33NO13/c1-12-17(39-19(30)7-4-13-2-5-14(6-3-13)38-20(31)9-28)8-15-16(25(35)36)11-37-26(21(12)15)41-27-24(34)23(33)22(32)18(10-29)40-27/h2-7,11-12,15,17-18,21-24,26-27,29,32-34H,8-10,28H2,1H3,(H,35,36)/b7-4+/t12-,15+,17-,18+,21+,22+,23-,24+,26-,27-/m0/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)OC(=O)CN |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nitraria Tangutorum (Plant) Rel Props:Source_db:cmaup_ingredients