Ass 51
Basic information
- CAS
150747-52-7- Standard SMILES
CC(O)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)CC2(CCCCC2)SSCC(C(=O)NC(C)(CO)CO)NC1=O- InChIKey
NJVMKJXFXIAJHE-HILRVJMQSA-N- Molecular formula
- C45H64N8O9S2
- Average molar mass
- 925.2 g/mol
- Monoisotopic mass
- 924.423768
Overview
structure given in first source
Names & identifiers
- Preferred name
- Ass 51
- IUPAC
- 16-(4-aminobutyl)-22-benzyl-N-(1,3-dihydroxy-2-methylpropan-2-yl)-13-(1-hydroxyethyl)-19-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carboxamide
- English name
- ASS 51
- Molecular formula
- C45H64N8O9S2
- Molecular weight
- 925.17
Names & synonyms
Ass 51150747-52-7Ass-51RefChem:11523316-(4-aminobutyl)-22-benzyl-N-(1,3-dihydroxy-2-methylpropan-2-yl)-13-(1-hydroxyethyl)-19-(1H-indol-3-ylmethyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carboxamideDTXSID6093405416-(4-Aminobutyl)-22-benzyl-N-(1,3-dihydroxy-2-methylpropan-2-yl)-12,15,18,21,24-pentahydroxy-13-(1-hydroxyethyl)-19-[(1H-indol-3-yl)methyl]-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacosa-11,14,17,20,23-pentaene-10-carboximidic acidL-Cysteinamide, N- ((1-mercaptocyclohexyl)acetyl)-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)-1-methylethyl)-, cyclic (1-5)-disulfideL-Cysteinamide, N-[(1-mercaptocyclohexyl)acetyl]-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-, cyclic (1→5)-disulfide (9CI)
Database identifiers
- CAS
150747-52-7- PubChem CID
- 164489
- DTXSID
DTXSID60934054
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 328 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 13
- Heavy atoms
- 64
- Formal charge
- 0
- Complexity
- 1,560
Physicochemical properties
- Boiling point
- 1335.3 · 1335.3±65.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 12.63 · 12.63±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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