(5S)-6-[(3S)-1-amino-14-methyl-1-oxopentadecan-3-yl]oxy-5-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]-6-oxohexanoic acid
PubChem CID: 9961539
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | WA8242A1, (5S)-6-[(3S)-1-amino-14-methyl-1-oxopentadecan-3-yl]oxy-5-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]-6-oxohexanoic acid, CHEBI:202420 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5S)-6-[(3S)-1-amino-14-methyl-1-oxopentadecan-3-yl]oxy-5-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]-6-oxohexanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 11.2 |
| Molecular Formula | C39H74N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSNMYXPQSLGSDY-IMKBVMFZSA-N |
| Fcsp3 | 0.8974358974358975 |
| Logs | -3.116 |
| Rotatable Bond Count | 35.0 |
| Logd | 4.076 |
| Compound Name | (5S)-6-[(3S)-1-amino-14-methyl-1-oxopentadecan-3-yl]oxy-5-[[(3S)-3-hydroxy-15-methylhexadecanoyl]amino]-6-oxohexanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.55 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 683.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.639773600000002 |
| Inchi | InChI=1S/C39H74N2O7/c1-31(2)23-18-14-10-6-5-7-12-16-20-25-33(42)29-37(44)41-35(27-22-28-38(45)46)39(47)48-34(30-36(40)43)26-21-17-13-9-8-11-15-19-24-32(3)4/h31-35,42H,5-30H2,1-4H3,(H2,40,43)(H,41,44)(H,45,46)/t33-,34-,35-/m0/s1 |
| Smiles | CC(C)CCCCCCCCCCC[C@@H](CC(=O)N[C@@H](CCCC(=O)O)C(=O)O[C@@H](CCCCCCCCCCC(C)C)CC(=O)N)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Smirnowii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients