Arginylspirostenol

HCID 91864530

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Basic information

CAS: 1628709-76-1
Standard SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)[C@@H](N)CCCN=C(N)N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: BWDUBCYPDXFCSP-BVYUKZFASA-N
Molecular formula: C33H54N4O4
Average molar mass: 570.8 g/mol
Monoisotopic mass: 570.41450622

Names & identifiers

Preferred name: Arginylspirostenol
IUPAC: [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

Names & synonyms

ArginylspirostenolDiosgenin argininateX70B1I735D1628709-76-1Diosgenin argininate [INCI]UNII-X70B1I735DL-Arginine, (3beta,25R)-spirost-5-en-3-yl esterCHEMBL6169587Q27293619L-ARGININE, (3.BETA.,25R)-SPIROST-5-EN-3-YL ESTER

Database identifiers

CAS: 1628709-76-1
PubChem CID: 91864530
ChEMBL: CHEMBL6169587
UNII: X70B1I735D

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 135 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 41
Formal charge: 0
Complexity: 1,080

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