Basic information
- CAS
464-81-3- Standard SMILES
CC(=O)O[C@H]1C[C@]2(O)C3CC[C@@H]4C[C@@H](OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1c1ccoc(=O)c1- InChIKey
IHGHEVRUMFTXHS-UQBAYTCGSA-N- Molecular formula
- C40H60N4O10
- Average molar mass
- 756.9 g/mol
- Monoisotopic mass
- 756.43094412
Overview
N~2~-(8-{[16-(Acetyloxy)-14-hydroxy-17-(2-oxo-2H-pyran-4-yl)androstan-3-yl]oxy}-1-hydroxy-8-oxooctylidene)arginine has been reported in Phrynoidis asper and Bufo bufo with data available.
Names & identifiers
- Preferred name
- N~2~-(8-{[16-(Acetyloxy)-14-hydroxy-17-(2-oxo-2H-pyran-4-yl)androstan-3-yl]oxy}-1-hydroxy-8-oxooctylidene)arginine
- IUPAC
- 2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(2-oxopyran-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Names & synonyms
DTXSID20963567N~2~-(8-{[16-(Acetyloxy)-14-hydroxy-17-(2-oxo-2H-pyran-4-yl)androstan-3-yl]oxy}-1-hydroxy-8-oxooctylidene)arginineN~2~-(8-{[(8xi,9xi)-16beta-(Acetyloxy)-14-hydroxy-17beta-(2-oxo-2H-pyran-4-yl)-5beta,14beta-androstan-3beta-yl]oxy}-1-hydroxy-8-oxooctylidene)arginine
Database identifiers
- CAS
464-81-3- PubChem CID
- 10052
- DTXSID
DTXSID20963567
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 230 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 18
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,530
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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