(2S)-2-amino-5-[[(Z)-5-[(2S)-2-amino-5-[[(Z)-5-[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]oxy-3-methylpent-2-enoyl]-hydroxyamino]pentanoyl]oxy-3-methylpent-2-enoyl]-hydroxyamino]pentanoic acid
PubChem CID: 162980247
Connections displayed (default: 10).
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| Topological Polar Surface Area | 310.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-2-amino-5-[[(Z)-5-[(2S)-2-amino-5-[[(Z)-5-[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]oxy-3-methylpent-2-enoyl]-hydroxyamino]pentanoyl]oxy-3-methylpent-2-enoyl]-hydroxyamino]pentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Molecular Formula | C33H56N6O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZNCWPOVMBLUSG-VOUIFILWSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.374 |
| Rotatable Bond Count | 28.0 |
| Logd | 3.041 |
| Compound Name | (2S)-2-amino-5-[[(Z)-5-[(2S)-2-amino-5-[[(Z)-5-[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]oxy-3-methylpent-2-enoyl]-hydroxyamino]pentanoyl]oxy-3-methylpent-2-enoyl]-hydroxyamino]pentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 744.391 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 744.391 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 744.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -0.6291080000000013 |
| Inchi | InChI=1S/C33H56N6O13/c1-22(10-16-40)19-28(41)38(49)14-5-8-26(35)32(46)52-18-12-24(3)21-30(43)39(50)15-6-9-27(36)33(47)51-17-11-23(2)20-29(42)37(48)13-4-7-25(34)31(44)45/h19-21,25-27,40,48-50H,4-18,34-36H2,1-3H3,(H,44,45)/b22-19-,23-20-,24-21-/t25-,26-,27-/m0/s1 |
| Smiles | C/C(=C/C(=O)N(CCC[C@@H](C(=O)OCC/C(=C\C(=O)N(CCC[C@@H](C(=O)OCC/C(=C\C(=O)N(CCC[C@@H](C(=O)O)N)O)/C)N)O)/C)N)O)/CCO |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Balfourii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crataegus Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients