8-(Butan-2-yl)-5-methyl-13-(2-(piperidin-1-yl)ethyl)-5,5a,6,7,8,9,10,11-octahydro-6,10-epimino-9,11a-methanocycloocta(b)indol-12-ol
Basic information
- CAS
58893-14-4- Standard SMILES
CCC(C)C1CC2C3N(C)c4ccccc4C34CC(C1C4O)N2CCN1CCCCC1- InChIKey
SUELAGWTBYZFJK-UHFFFAOYSA-N- Molecular formula
- C27H41N3O
- Average molar mass
- 423.6 g/mol
- Monoisotopic mass
- 423.32496294
Names & identifiers
- Preferred name
- 8-(Butan-2-yl)-5-methyl-13-(2-(piperidin-1-yl)ethyl)-5,5a,6,7,8,9,10,11-octahydro-6,10-epimino-9,11a-methanocycloocta(b)indol-12-ol
- IUPAC
- 14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol
- English name
- (17R)-4-(2-Piperidinoethyl)-4,21-secoajmalan-17-ol
- Molecular formula
- C27H41N3O
- Molecular weight
- 423.63
Names & synonyms
58893-14-4DTXSID009743988-(Butan-2-yl)-5-methyl-13-(2-(piperidin-1-yl)ethyl)-5,5a,6,7,8,9,10,11-octahydro-6,10-epimino-9,11a-methanocycloocta(b)indol-12-ol8-(Butan-2-yl)-5-methyl-13-[2-(piperidin-1-yl)ethyl]-5,5a,6,7,8,9,10,11-octahydro-6,10-epimino-9,11a-methanocycloocta[b]indol-12-olRefChem:1074626DTXCID701401826(17R)-4-(2-Piperidinoethyl)-4,21-secoajmalan-17-ol4,21-Secoajmalan-17-ol, 4-(2-piperidinoethyl)-, (17R)-58918-27-7(17R,20-alpha)-4-(2-Piperidinoethyl)-4,21-secoajmalan-17-ol4,21-Secoajmalan-17-ol, 4-(2-piperidinoethyl)-, (17R,20-alpha)-4,21-Secoajmalan-17-ol, 4-[2-(1-piperidinyl)ethyl]-, (17R)- (9CI)
Database identifiers
- CAS
58893-14-4、58918-27-7- PubChem CID
- 3041978
- DTXSID
DTXSID00974398
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 30 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 665
Physicochemical properties
- Boiling point
- 552.7 · 552.7±50.0 °C(Predicted)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- pka
- 14.45 · 14.45±0.40(Predicted)
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Compound notes
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