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10392-74-2 molecular structure
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(1S,2S,4R,9S,11S,12R,13S)-12-chloro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

ChemBase ID: 164672
Molecular Formular: C24H31ClO6
Molecular Mass: 450.95234
Monoisotopic Mass: 450.18091639
SMILES and InChIs

SMILES:
C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1C[C@@H]1C2(OC(O1)(C)C)C(=O)CO)C)O)Cl)C
Canonical SMILES:
OCC(=O)C12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)Cl)(C)C
InChI:
InChI=1S/C24H31ClO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24?/m0/s1
InChIKey:
QODVCCAEPMVWNP-JZKLOLMGSA-N

Cite this record

CBID:164672 http://www.chembase.cn/molecule-164672.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,4R,9S,11S,12R,13S)-12-chloro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
IUPAC Traditional name
(1S,2S,4R,9S,11S,12R,13S)-12-chloro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
Synonyms
(11β,16α)-9-Chloro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione
9-Chloro Triamcinolone Acetonide
CAS Number
10392-74-2
PubChem SID
162258807
PubChem CID
71314822

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C421680 external link Add to cart
PubChem 71314822 external link
Data Source Data ID Price
TRC
C421680 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314822 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.514422  H Acceptors
H Donor LogD (pH = 5.5) 2.407618 
LogD (pH = 7.4) 2.4076176  Log P 2.407618 
Molar Refractivity 116.3329 cm3 Polarizability 45.4809 Å3
Polar Surface Area 93.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>235°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C421680 external link
Triamcinolone Acetonide (T767165) impurity.

REFERENCES

REFERENCES

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  • • Laurent, H., et al.: J. Steroid Biochem., 6, 185 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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