(2R)-3-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6S,7R,8S)-5,7,8-trihydroxy-6-methyl-8-phenyloct-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid
PubChem CID: 10348169
Connections displayed (default: 10).
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| Topological Polar Surface Area | 165.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 837.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R)-3-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6S,7R,8S)-5,7,8-trihydroxy-6-methyl-8-phenyloct-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C29H37ClN2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMWKOYOHPNYYLI-WXPDOMMMSA-N |
| Fcsp3 | 0.4137931034482758 |
| Logs | -3.547 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.301 |
| Compound Name | (2R)-3-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6S,7R,8S)-5,7,8-trihydroxy-6-methyl-8-phenyloct-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.224 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.224 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 577.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.892658800000002 |
| Inchi | InChI=1S/C29H37ClN2O8/c1-17(29(38)39)16-31-28(37)22(15-19-12-13-24(40-3)21(30)14-19)32-25(34)11-7-10-23(33)18(2)26(35)27(36)20-8-5-4-6-9-20/h4-9,11-14,17-18,22-23,26-27,33,35-36H,10,15-16H2,1-3H3,(H,31,37)(H,32,34)(H,38,39)/b11-7+/t17-,18+,22+,23+,26-,27+/m1/s1 |
| Smiles | C[C@H](CNC(=O)[C@H](CC1=CC(=C(C=C1)OC)Cl)NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]([C@H](C2=CC=CC=C2)O)O)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients