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Molecule
ID:128232
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₄₂H₆₈N₂O₂
Molecular Mass
633.00152
Exact Mass
632.52807943
Charge
0
InChI
InChI=1S/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3/b43-35-,44-36+/t25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,37+,38+,39+,40+,41+,42+/m1/s1
InChIKey
POPWFGNRCCUJGU-BVMYNMRHSA-N
Canonic Smiles
C[C@@H]1C[C@@]2(C)[C@H](C/C/1=N\N=C/1\C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]1C)C)CC[C@]1([C@H]4CC[C@]1(C)O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
Isomeric Smiles
C[C@]12[C@@H](CC[C@@H]3[C@@H]1CC[C@@]1(C)[C@H]3CC[C@]1(C)O)C/C(=N/N=C\1/[C@H](C)C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@]3(C)O)C1)/[C@H](C)C2
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
8.538403
LogD (pH = 7.4)
8.5384035
Log P
8.5384035
Molar Refractivity
188.1458
Polarizability
74.96805
Polar Surface Area
65.18
Rotatable Bonds
1
Lipinski's Rule of Five
false
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PubChem
57459771
Wikipedia
Mebolazine
Names and Identifiers
IUPAC Traditional name
mebolazine
Synonyms
Mebolazine
IUPAC name
(1S,2S,4R,5Z,7S,10R,11S,14S,15S)-5-{2-[(1S,2S,4R,5E,7S,10R,11S,14S,15S)-14-hydroxy-2,4,14,15-tetramethyltetracyclo[8.7.0.0
2
,
7
.0
1
1
,
1
5
]heptadecan-5-ylidene]hydrazin-1-ylidene}-2,4,14,15-tetramethyltetracyclo[8.7.0.0
2
,
7
.0
1
1
,
1
5
]heptadecan-14-ol
Registration numbers
Wikipedia Title
Mebolazine
PubChem CID
9571069
57459771
CAS Number
3625-07-8
PubChem SID
162222541
Molecule Details
Wikipedia
Mebolazine
References
PubChem Literature
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Bioactivity
PubChem BioAssay