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164226008 molecular structure
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N-{2-[(3S,3'R,3'aS,6'S,7'aR,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3'H-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridine]-4'-yl]ethyl}-6-(3-phenylpropanamido)hexanamide

ChemBase ID: 170098
Molecular Formular: C44H65N3O4
Molecular Mass: 700.0046
Monoisotopic Mass: 699.49750758
SMILES and InChIs

SMILES:
[C@H]1(CC2=CCC3C([C@]2(CC1)C)CC1=C(C2(CCC31)O[C@H]1[C@H]([C@H]2C)N(C[C@H](C1)C)CCNC(=O)CCCCCNC(=O)CCc1ccccc1)C)O
Canonical SMILES:
C[C@@H]1CN(CCNC(=O)CCCCCNC(=O)CCc2ccccc2)[C@@H]2[C@@H](C1)OC1([C@@H]2C)CCC2C(=C1C)CC1C2CC=C2[C@]1(C)CC[C@@H](C2)O
InChI:
InChI=1S/C44H65N3O4/c1-29-25-39-42(47(28-29)24-23-46-40(49)13-9-6-10-22-45-41(50)17-14-32-11-7-5-8-12-32)31(3)44(51-39)21-19-35-36-16-15-33-26-34(48)18-20-43(33,4)38(36)27-37(35)30(44)2/h5,7-8,11-12,15,29,31,34-36,38-39,42,48H,6,9-10,13-14,16-28H2,1-4H3,(H,45,50)(H,46,49)/t29-,31+,34-,35?,36?,38?,39+,42-,43-,44?/m0/s1
InChIKey:
ZJLNSDWGTDSUQF-UUSYHNGLSA-N

Cite this record

CBID:170098 http://www.chembase.cn/molecule-170098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{2-[(3S,3'R,3'aS,6'S,7'aR,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3'H-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridine]-4'-yl]ethyl}-6-(3-phenylpropanamido)hexanamide
IUPAC Traditional name
N-{2-[(3S,3'R,3'aS,6'S,7'aR,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-2,3,3',3'a,4,5',6,6',6a,6b,7,7',7'a,8,11,11a-hexadecahydro-1H-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridine]-4'-yl]ethyl}-6-(3-phenylpropanamido)hexanamide
Synonyms
3-Hydroxy-N-aminoethyl-N'-aminocaproyldihydrocinnamoyl Cyclopamine
PubChem SID
164226008
PubChem CID
45039399

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H776000 external link Add to cart
PubChem 45039399 external link
Data Source Data ID Price
TRC
H776000 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039399 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.629278  H Acceptors
H Donor LogD (pH = 5.5) 2.671214 
LogD (pH = 7.4) 4.328019  Log P 5.789814 
Molar Refractivity 205.6402 cm3 Polarizability 80.719826 Å3
Polar Surface Area 90.9 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
DMF expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
64-66°C (dec.) 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 - H776000 external link
A precursor to KAAD cyclopamine

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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