Agelasimine B
Basic information
- CAS
114216-87-4- Standard SMILES
C/C(=C\Cn1cnc2c1C(=N)N(C)CN2C)CC[C@@]1(C)[C@H](C)CC[C@]2(O)[C@@H]1CCCC2(C)C- InChIKey
UMYDEMPHXCZYBB-SCWOSNGDSA-N- Molecular formula
- C27H45N5O
- Average molar mass
- 455.7 g/mol
- Monoisotopic mass
- 455.36241108
Overview
Agelasimine B has been reported in Agelas mauritiana with data available.
Names & identifiers
- Preferred name
- Agelasimine B
- IUPAC
- (4aS,7R,8S,8aR)-8-[(E)-5-(6-imino-1,3-dimethyl-2H-purin-7-yl)-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol
- English name
- agelasimine B
- Molecular formula
- C27H45N5O
- Molecular weight
- 455.68
Names & synonyms
Agelasimine B114216-87-4(4aS,7R,8S,8aR)-8-[(E)-5-(6-imino-1,3-dimethyl-2H-purin-7-yl)-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol4a(2H)-Naphthalenol, octahydro-1,2,5,5-tetramethyl-1-(3-methyl-5-(1,2,3,6-tetrahydro-6-imino-1,3-dimethyl-7H-purin-7-yl)-3-pentenyl)-, (1alpha(3E),2beta,4abeta)-(+)-(4aS,7R,8S,8aR)-8-((E)-5-(6-imino-1,3-dimethyl-2H-purin-7-yl)-3-methylpent-3-enyl)-4,4,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-olRefChem:110121(+)-Agelasimine BSCHEMBL31502656DTXSID0010476694a(2H)-Naphthalenol, octahydro-1,2,5,5-tetramethyl-1-[(3E)-3-methyl-5-(1,2,3,6-tetrahydro-6-imino-1,3-dimethyl-7H-purin-7-yl)-3-penten-1-yl]-, (1S,2R,4aS,8aR)-
Database identifiers
- CAS
114216-87-4- PubChem CID
- 6444147
- DTXSID
DTXSID001047669- Nikkaji
- J697.816I、J908.862H
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 780
Physicochemical properties
- Boiling point
- 590.2 · 590.2±60.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- 15.25 · 15.25±0.70(Predicted)
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Related reactions
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Compound notes
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