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162254735 molecular structure
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(7S,9S)-9-amino-7-{[(2S,4R,5R)-4,5-dihydroxyoxan-2-yl]oxy}-6,11-dihydroxy-9-[1-hydroxy(2-13C)ethyl]-5,7,8,9,10,12-hexahydro(4a,12a-13C2)tetracene-5,12-dione

ChemBase ID: 160600
Molecular Formular: C25H27NO9
Molecular Mass: 488.46114451
Monoisotopic Mass: 488.17864596
SMILES and InChIs

SMILES:
c1ccc[13c]2[13c]1C(=O)c1c(C2=O)c(c2c(c1O)C[C@](C[C@@H]2O[C@@H]1OC[C@@H](O)[C@H](C1)O)(C(O)[13CH3])N)O
Canonical SMILES:
O[C@@H]1CO[C@H](C[C@@H]1O)O[C@H]1C[C@@](N)(Cc2c1c(O)c1c(c2O)C(=O)[13c]2[13c](C1=O)cccc2)C(O)[13CH3]
InChI:
InChI=1S/C25H27NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,10,14-17,27-29,32-33H,6-9,26H2,1H3/t10?,14-,15-,16+,17+,25+/m1/s1/i1+1,11+1,12+1
InChIKey:
HSDGDISMODBEAN-GVXIYXHASA-N

Cite this record

CBID:160600 http://www.chembase.cn/molecule-160600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(7S,9S)-9-amino-7-{[(2S,4R,5R)-4,5-dihydroxyoxan-2-yl]oxy}-6,11-dihydroxy-9-[1-hydroxy(2-13C)ethyl]-5,7,8,9,10,12-hexahydro(4a,12a-13C2)tetracene-5,12-dione
IUPAC Traditional name
(7S,9S)-9-amino-7-{[(2S,4R,5R)-4,5-dihydroxyoxan-2-yl]oxy}-6,11-dihydroxy-9-[1-hydroxy(2-13C)ethyl]-8,10-dihydro(4a,12a-13C2)-7H-tetracene-5,12-dione
Synonyms
(7S,9S)-9-Amino-7-[(2-deoxy-β-D-erythro-pentopyranosyl)oxy]-7,8,9,10-tetrahydro-6,11-dihydroxy-9-(1-hydroxyethyl)-5,12-naphthacenedione-13C3
13-Hydroxy SM 5887-13C3
Amrubicinol-13C3 (Mixture of Diastereomers)DISCONTINUED
PubChem SID
162254735
PubChem CID
71313394

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A635212 external link Add to cart
PubChem 71313394 external link
Data Source Data ID Price
TRC
A635212 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313394 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.58018  H Acceptors 10 
H Donor LogD (pH = 5.5) -1.1697867 
LogD (pH = 7.4) 0.2634604  Log P 1.3452663 
Molar Refractivity 122.9347 cm3 Polarizability 48.112732 Å3
Polar Surface Area 179.77 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Red Solid expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A635212 external link
A labelled metabolite of Amrubicin, which is active and possesses a cytotoxicity 10 to 100 times that of the parent drug.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Oken, M., et al.: Am. J. Clin. Oncol., 5, 649 (1982)
  • • Ohara, H., et al.: Biochem. Pharmacol., 50, 221 (1982)
  • • de Jongh, F., et al.: J. Clin. Oncol., 19, 3733 (1982)
  • • Backstrom, G., et al.: Eur. J. Pharm. Sci., 18, 359 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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