(+)-Butaclamol

HCID 37459CAS 56245-67-1
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
InChIKey
ZZJYIKPMDIWRSN-HWBMXIPRSA-N
Molecular formula
C25H31NO
Average molar mass
361.5 g/mol
Monoisotopic mass
361.24056461

Overview

LSM-20934 is an organic heteropentacyclic compound.

Names & identifiers

Preferred name
(+)-Butaclamol
IUPAC
(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
English name
(+)-BUTACLAMOL
Molecular formula
C25H31NO
Molecular weight
361.52

Names & synonyms

(+)-Butaclamold-Butaclamol1H-Benzo(6,7)cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinolin-3-ol, 2,3,4,4a,8,9,13b,14-octahydro-3-(1,1-dimethylethyl)-, (3S-(3-alpha,4a-alpha,13b-beta))-(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.0^{3,8}.0^{9,22}.0^{16,21}]docosa-9,11,13(22),16,18,20-hexaen-6-olCHEBI:73298(1S,6S,8S)-6-tert-butyl-3-azapentacyclo(11.8.1.0^(3,8).0^(9,22).0^(16,21))docosa-9,11,13(22),16,18,20-hexaen-6-olRefChem:67295(3R,4aR,13bR)-3-tert-butyl-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo(6,7)cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinolin-3-ol(3R,4aR,13bR)-3-tert-butyl-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol56245-67-1CHEMBL8514(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
Show more names
[3S,(+)]-3-tert-Butyl-2,3,4,4aα,8,9,13bβ,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3α-ol[3S,(+)]-3-tert-Butyl-2,3,4,4aα,8,9,13bβ,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoline-3α-ol1H-Benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol, 3-(1,1-dimethylethyl)-2,3,4,4a,8,9,13b,14-octahydro-, (3S,4aS,13bS)-
(-)-Butaclamol(9BS,14S,15aS)-14-(tert-butyl)-4,5,9b,12,13,14,15,15a-octahydro-10H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-14-ol(+/-)-Butaclamol hydrochlorideButaclamol, (+)-BUTACLAMOL,d-BUTACLAMOL,(+)Biomol-NT_000018BUTACLAMOL, (-)

Database identifiers

CAS
56245-67-1
PubChem CID
37459
DTXSID
DTXSID701317857
ChEBI
CHEBI:109533
UNII
W85H7VQ3L6
Nikkaji
J78.104E

Properties

Computed structural properties

XLogP
5
Topological polar surface area
23.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
27

Physicochemical properties

Boiling point
500.3 · 500.3±38.0 °C(Predicted)
Density
1.16 · 1.16±0.1 g/cm3(Predicted)
pka
7.2 · pKa 7.2 (Uncertain)
FDA UNII
7 A2802VNL · A7A2802VNL

Chemistry & industry

Suppliers1 total

Lanospharma Laboratories Co.,Ltd13440048448 · [email protected]

Additional notes

DefinitionChEBI: An organic heteropentacyclic compound that is 2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoline substituted at position 3 by both hydroxy and tert-butyl groups

Related reactions

1 records
New reaction record

Linked notes

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