Kulokekahilide 2

HCID 24809392

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Basic information

CAS: 761444-83-1
Standard SMILES: C/C=C(\C)[C@H]1OC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C
InChIKey: JUJXAYASADIXIM-UZWZGVIJSA-N
Molecular formula: C44H67N5O10
Average molar mass: 826 g/mol
Monoisotopic mass: 825.48879335

Names & identifiers

Preferred name: Kulokekahilide 2
IUPAC: (3R,6S,12R,15S,18R,21E,24S,25S,26S)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

Names & synonyms

Kulokekahilide 2CHEMBL2207325DTXSID701335615761444-83-1(3R,6S,12R,15S,18R,21E,24S,25S,26S)-12-Benzyl-6-[(2S)-butan-2-yl]-26-[(2E)-but-2-en-2-yl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

Database identifiers

CAS: 761444-83-1
PubChem CID: 24809392
DTXSID: DTXSID701335615
ChEMBL: CHEMBL2207325

Properties

Computed structural properties

XLogP: 6
Topological polar surface area: 201 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 10
Rotatable bonds: 7
Heavy atoms: 59
Formal charge: 0
Complexity: 1,540

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