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102419-97-6 molecular structure
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(10R)-10-amino-3,4,5,14-tetramethoxytricyclo[9.5.0.02,7]hexadeca-1(16),2(7),3,5,11,14-hexaen-13-one; [(1S,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonamide

ChemBase ID: 165448
Molecular Formular: C30H40N2O8S
Molecular Mass: 588.7122
Monoisotopic Mass: 588.25053725
SMILES and InChIs

SMILES:
c1c(c(c(c2c1CC[C@H](c1c2ccc(c(=O)c1)OC)N)OC)OC)OC.C1(=O)[C@@]2(CC[C@@H](C1)C2(C)C)CS(=O)(=O)N
Canonical SMILES:
O=C1C[C@H]2C([C@]1(CC2)CS(=O)(=O)N)(C)C.COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@@H](CC2)N)OC
InChI:
InChI=1S/C20H23NO5.C10H17NO3S/c1-23-16-8-6-12-13(10-15(16)22)14(21)7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12;1-9(2)7-3-4-10(9,8(12)5-7)6-15(11,13)14/h6,8-10,14H,5,7,21H2,1-4H3;7H,3-6H2,1-2H3,(H2,11,13,14)/t14-;7-,10+/m10/s1
InChIKey:
CDJHOFUFRVRAAM-FHHVPWRWSA-N

Cite this record

CBID:165448 http://www.chembase.cn/molecule-165448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(10R)-10-amino-3,4,5,14-tetramethoxytricyclo[9.5.0.02,7]hexadeca-1(16),2(7),3,5,11,14-hexaen-13-one; [(1S,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonamide
IUPAC Traditional name
(10R)-10-amino-3,4,5,14-tetramethoxytricyclo[9.5.0.02,7]hexadeca-1(16),2(7),3,5,11,14-hexaen-13-one; [(1S,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonamide
Synonyms
(+)-7-Amino-6,7-dihydro-1,2,3,10-tetramethoxy-benzo[a]heptalen-9(5H)-one d-10-Camphorsulfonate
(R)-N-Deacetyl Colchicine d-10-Camphorsulfonate
CAS Number
102419-97-6
PubChem SID
162259581
PubChem CID
71315206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D198928 external link Add to cart
PubChem 71315206 external link
Data Source Data ID Price
TRC
D198928 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.990406  H Acceptors
H Donor LogD (pH = 5.5) -1.3374413 
LogD (pH = 7.4) -0.3439038  Log P 1.643142 
Molar Refractivity 101.9318 cm3 Polarizability 38.24979 Å3
Polar Surface Area 80.01 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Water expand Show data source
Apperance
White Solid 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 - D198928 external link
(R)-Colchicine intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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