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39472-31-6 molecular structure
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(8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

ChemBase ID: 126442
Molecular Formular: C26H27NO10
Molecular Mass: 513.49328
Monoisotopic Mass: 513.16349607
SMILES and InChIs

SMILES:
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]1C[C@@](Cc2c(c3c(c(c12)O)C(=O)c1c(C3=O)cccc1O)O)(C(=O)C)O)N)O
Canonical SMILES:
N[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C
InChI:
InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1
InChIKey:
XREUEWVEMYWFFA-CSKJXFQVSA-N

Cite this record

CBID:126442 http://www.chembase.cn/molecule-126442.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
IUPAC Traditional name
carminomycin
Synonyms
Carminomycin
Carubicin
CAS Number
39472-31-6
PubChem SID
162220776
PubChem CID
443831
Chemspider ID
391926
Wikipedia Title
Carubicin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.801489  H Acceptors 11 
H Donor LogD (pH = 5.5) -0.1141801 
LogD (pH = 7.4) 1.0787874  Log P 2.1299548 
Molar Refractivity 128.4092 cm3 Polarizability 50.12665 Å3
Polar Surface Area 196.84 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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