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(4E,6Z,8R,9S,10E,12S,13R,14R,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl (13C,15N)carbamate
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ChemBase ID:
160100
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Molecular Formular:
C28H39N3O8
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Molecular Mass:
548.60403263
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Monoisotopic Mass:
548.27113985
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SMILES and InChIs
SMILES:
C1(=C2C(=O)C(=CC1=O)NC(=O)/C(=C/C=C\[C@H]([C@H](/C(=C/[C@@H]([C@H]([C@@H](C[C@@H](C2)C)OC)O)C)/C)O[13C](=O)[15NH2])OC)/C)[15NH2]
Canonical SMILES:
CO[C@@H]1C[C@H](C)CC2=C([15NH2])C(=O)C=C(C2=O)NC(=O)/C(=C/C=C\[C@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)O[13C](=O)[15NH2])OC)/C
InChI:
InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,33H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7-,15-8+,17-12+/t14-,16+,21-,22-,24-,26+/m1/s1/i28+1,29+1,30+1
InChIKey:
XYFFWTYOFPSZRM-BZCXOLQESA-N
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Cite this record
CBID:160100 http://www.chembase.cn/molecule-160100.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4E,6Z,8R,9S,10E,12S,13R,14R,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl (13C,15N)carbamate
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IUPAC Traditional name
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(4E,6Z,8R,9S,10E,12S,13R,14R,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl (13C,15N)carbamate
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Synonyms
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17-Amino-17-demethoxygeldanamycin-13C,15N2
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17-Aminogeldanamycin-13C,15N2
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NSC 255109-13C,15N2
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17AG-13C,15N2
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17-Amino Geldanamycin-13C,15N2
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.77528
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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1.4011816
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LogD (pH = 7.4)
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1.4011847
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Log P
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1.4011863
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Molar Refractivity
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149.5856 cm3
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Polarizability
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56.106083 Å3
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Polar Surface Area
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180.27 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Kamal, A., et al.: Nature, 425, 407 (2003)
- • Goetz, M., et al.: J. Clin. Oncol., 23, 1078 (2003)
- • Bagatell, R., et al.: Clin. Cancer Res., 13, 1783 (2003)
- • Burger, A., et al.: Cancer Lett., 245, 11 (2003)
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PATENTS
PATENTS
PubChem Patent
Google Patent