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4243-43-0 molecular structure
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(2S,3R,5S)-2-[(1S)-1-[(3S)-3-hydroxy-10,11b-dimethyl-1H,2H,3H,4H,6H,6aH,6bH,7H,8H,11aH,11bH-cyclohexa[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol

ChemBase ID: 166653
Molecular Formular: C27H41NO2
Molecular Mass: 411.61994
Monoisotopic Mass: 411.31372956
SMILES and InChIs

SMILES:
[C@H]1(CC2=CCC3C(C2(CC1)C)C=C1C3CCC(=C1C)[C@@H]([C@H]1[C@@H](C[C@@H](CN1)C)O)C)O
Canonical SMILES:
C[C@@H]1CN[C@H]([C@@H](C1)O)[C@H](C1=C(C)C2=CC3C(C2CC1)CC=C1C3(C)CC[C@@H](C1)O)C
InChI:
InChI=1S/C27H41NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,13,15,17,19,21-22,24-26,28-30H,6-12,14H2,1-4H3/t15-,17-,19-,21?,22?,24?,25+,26-,27?/m0/s1
InChIKey:
MNUNKCHZNVYRDJ-XJSWYDRUSA-N

Cite this record

CBID:166653 http://www.chembase.cn/molecule-166653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,5S)-2-[(1S)-1-[(3S)-3-hydroxy-10,11b-dimethyl-1H,2H,3H,4H,6H,6aH,6bH,7H,8H,11aH,11bH-cyclohexa[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol
IUPAC Traditional name
(2S,3R,5S)-2-[(1S)-1-[(3S)-3-hydroxy-10,11b-dimethyl-1H,2H,3H,4H,6H,6aH,6bH,7H,8H,11aH-cyclohexa[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol
Synonyms
Despiro-11-Deoxyjervine
17-[1-(3-Hydroxy-5-methyl-2-piperidyl)ethyl]-10,17a-dimethyl-D-homo-C-norgona-5,11(13),17-trien-3β-ol
Despiro Cyclopamine
CAS Number
4243-43-0
PubChem SID
162260786
PubChem CID
45038911

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D297250 external link Add to cart
PubChem 45038911 external link
Data Source Data ID Price
TRC
D297250 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.574652  H Acceptors
H Donor LogD (pH = 5.5) 0.119257964 
LogD (pH = 7.4) 0.6689784  Log P 3.3469267 
Molar Refractivity 125.0999 cm3 Polarizability 48.87801 Å3
Polar Surface Area 52.49 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 Crystalline Solid expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D297250 external link
An analogue of Cyclopamine, a sonic hedgehog inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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