(9S,12R,15R,18R,26R,29R,33R,38aS)-6,9-Di(butan-2-yl)-33-heptyl-18,26,29-tris(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)hexacosahydrodipyrrolo[2,1-f:2',1'-x][1,4,7,10,13,16,19,22,25,28,31]undecaazacyclotetratriacontine-5,8,11,14,17,20,25,28,31,35,38(32H)-undecone

HCID 155802443

Notes Reactions

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Basic information

Standard SMILES: CCCCCCC[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N2CCCC2C(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)NC(C(C)CC)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1
InChIKey: YNLIJTVZSFUHKP-KTOYLDSTSA-N
Molecular formula: C58H93N11O15
Average molar mass: 1,184.4 g/mol
Monoisotopic mass: 1,183.6852613

Names & identifiers

Preferred name: (9S,12R,15R,18R,26R,29R,33R,38aS)-6,9-Di(butan-2-yl)-33-heptyl-18,26,29-tris(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)hexacosahydrodipyrrolo[2,1-f:2',1'-x][1,4,7,10,13,16,19,22,25,28,31]undecaazacyclotetratriacontine-5,8,11,14,17,20,25,28,31,35,38(32H)-undecone
IUPAC: (3R,6R,10R,16S,25S,28R,31R,34R)-22-butan-2-yl-25-[(2R)-butan-2-yl]-10-heptyl-3,6,34-tris(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-28-(2-methylpropyl)-1,4,7,11,14,20,23,26,29,32,35-undecazatricyclo[35.3.0.016,20]tetracontane-2,5,8,12,15,21,24,27,30,33,36-undecone

Names & synonyms

(9S,12R,15R,18R,26R,29R,33R,38aS)-6,9-Di(butan-2-yl)-33-heptyl-18,26,29-tris(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)hexacosahydrodipyrrolo[2,1-f:2',1'-x][1,4,7,10,13,16,19,22,25,28,31]undecaazacyclotetratriacontine-5,8,11,14,17,20,25,28,31,35,38(32H)-undecone

Database identifiers

PubChem CID: 155802443
DTXSID: DTXSID801333898

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 383 Å²
Hydrogen bond donors: 13
Hydrogen bond acceptors: 15
Rotatable bonds: 17
Heavy atoms: 84
Formal charge: 0
Complexity: 2,230

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