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Molecule
ID:133878
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₂₃H₃₃NO₇
Molecular Mass
435.51062
Exact Mass
435.2257024
Charge
0
InChI
InChI=1S/C23H33NO7/c1-21-7-5-14(24-31-12-19(28)29)9-13(21)3-4-15-16-6-8-23(30,18(27)11-25)22(16,2)10-17(26)20(15)21/h9,15-17,20,25-26,30H,3-8,10-12H2,1-2H3,(H,28,29)/b24-14+/t15-,16-,17-,20+,21-,22-,23-/m0/s1
InChIKey
WXAWNCDYPXVODT-ZAKIEOBNSA-N
Canonic Smiles
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)O)/CC[C@]12C
Isomeric Smiles
C[C@]12CC/C(=N\OCC(=O)O)/C=C1CC[C@@H]1[C@@H]2[C@H](C[C@]2([C@H]1CC[C@@]2(C(=O)CO)O)C)O
Calculated Properties
JChem
Acid pKa
4.015772
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-0.49608052
LogD (pH = 7.4)
-2.0872784
Log P
0.6524881
Molar Refractivity
111.7886
Polarizability
43.901875
Polar Surface Area
136.65
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
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Academic Data
•
Commercial Catalog
Names and Identifiers
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IUPAC name
•
IUPAC Traditional name
•
Synonyms
Registration numbers
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PubChem SID
•
CAS Number
•
MDL Number
•
PubChem CID
Properties
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Safety Information
Related Proteins
Molecular Spectra
Molecule Details
References
•
PubChem Literature
•
From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Academic Data
PubChem
13767341
Commercial Catalog
Sigma Aldrich
H6635
Names and Identifiers
IUPAC name
2-({[(1S,2R,5E,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0
2
,
7
.0
1
1
,
1
5
]heptadec-6-en-5-ylidene]amino}oxy)acetic acid
IUPAC Traditional name
({[(1S,2R,5E,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0
2
,
7
.0
1
1
,
1
5
]heptadec-6-en-5-ylidene]amino}oxy)acetic acid
Synonyms
Hydrocortisone 3-(O-carboxymethyl)oxime
11β,17α,21-Trihydroxy-4-pregnene-3,20-dione 3-(O-carboxymethyl)oxime
Cortisol 3-(O-carboxymethyl)oxime
4-Pregnene-11β,17α,21-triol-3,20-dione 3-(O-carboxymethyl)oxime
Registration numbers
PubChem SID
24895751
162228155
CAS Number
43188-86-9
MDL Number
MFCD00056501
PubChem CID
13767341
Properties
Safety Information
European Hazard Symbols
Irritant (Xi)
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
German water hazard class
3
Source
GHS Signal Word
Warning
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
Risk Statements
36/37/38
Source
Safety Statements
26
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay