Agn-PC-0loga3
Basic information
- CAS
5213-77-4- Standard SMILES
C=CCOC12Oc3ccc(Oc4ccc(SC)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCOCc1ccccc1)C32- InChIKey
YLVASCWRVQTKQZ-UHFFFAOYSA-N- Molecular formula
- C57H68N2O12S
- Average molar mass
- 1,005.2 g/mol
- Monoisotopic mass
- 1,004.44929678
Names & identifiers
- Preferred name
- Agn-PC-0loga3
- IUPAC
- 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
Names & synonyms
5213-77-4AGN-PC-0LOGA3DTXSID304098852-(Benzyloxy)ethyl [(2H-1,3-benzodioxol-5-yl)methyl]{1,2-bis(4-hydroxybutyl)-10-[4-(methylsulfanyl)phenoxy]-4-{[(oxan-2-yl)oxy]imino}-6a-[(prop-2-en-1-yl)oxy]-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl}carbamate
Database identifiers
- CAS
5213-77-4- PubChem CID
- 5206367
- DTXSID
DTXSID30409885
Properties
Computed structural properties
- XLogP
- 9.6
- Topological polar surface area
- 182 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 25
- Heavy atoms
- 72
- Formal charge
- 0
- Complexity
- 1,740
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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