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(7S,9S)-9-amino-6,7,11-trihydroxy-9-[1-hydroxy(2-13C)ethyl]-5,7,8,9,10,12-hexahydro(4a,12a-13C2)tetracene-5,12-dione
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ChemBase ID:
160491
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Molecular Formular:
C20H19NO6
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Molecular Mass:
372.34592451
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Monoisotopic Mass:
372.13130185
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SMILES and InChIs
SMILES:
c1ccc[13c]2[13c]1C(=O)c1c(C2=O)c(c2c(c1O)C[C@](C[C@@H]2O)(C(O)[13CH3])N)O
Canonical SMILES:
O[C@H]1C[C@@](N)(Cc2c1c(O)c1c(c2O)C(=O)[13c]2[13c](C1=O)cccc2)C(O)[13CH3]
InChI:
InChI=1S/C20H19NO6/c1-8(22)20(21)6-11-13(12(23)7-20)19(27)15-14(18(11)26)16(24)9-4-2-3-5-10(9)17(15)25/h2-5,8,12,22-23,26-27H,6-7,21H2,1H3/t8?,12-,20-/m0/s1/i1+1,9+1,10+1
InChIKey:
ZGPCATNYRXCKDP-BLOFLGQASA-N
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Cite this record
CBID:160491 http://www.chembase.cn/molecule-160491.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(7S,9S)-9-amino-6,7,11-trihydroxy-9-[1-hydroxy(2-13C)ethyl]-5,7,8,9,10,12-hexahydro(4a,12a-13C2)tetracene-5,12-dione
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IUPAC Traditional name
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(7S,9S)-9-amino-6,7,11-trihydroxy-9-[1-hydroxy(2-13C)ethyl]-8,10-dihydro(4a,12a-13C2)-7H-tetracene-5,12-dione
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Synonyms
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9-Amino-7,8,9,10-tetrahydro-6,7,11-trihydroxy-9-(1-hydroxyethyl)-5,12-naphthacenedione-13C3
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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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9.932449
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H Acceptors
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7
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H Donor
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5
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LogD (pH = 5.5)
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-0.8066354
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LogD (pH = 7.4)
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0.77336264
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Log P
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1.7438676
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Molar Refractivity
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97.9946 cm3
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Polarizability
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37.556114 Å3
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Polar Surface Area
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141.08 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent