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57852-57-0 molecular structure
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(7S,9S)-9-acetyl-7-{[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride

ChemBase ID: 171508
Molecular Formular: C26H28ClNO9
Molecular Mass: 533.95482
Monoisotopic Mass: 533.14525916
SMILES and InChIs

SMILES:
c1cccc2c1C(=O)c1c(C2=O)c(c2c(c1O)C[C@](C[C@@H]2O[C@@H]1OC([C@@H](O)[C@H](C1)N)C)(C(=O)C)O)O.Cl
Canonical SMILES:
O[C@H]1[C@@H](N)C[C@@H](OC1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C.Cl
InChI:
InChI=1S/C26H27NO9.ClH/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31;/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3;1H/t10?,15-,16+,17+,21-,26+;/m1./s1
InChIKey:
JVHPTYWUBOQMBP-FRGYGULOSA-N

Cite this record

CBID:171508 http://www.chembase.cn/molecule-171508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(7S,9S)-9-acetyl-7-{[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride
IUPAC Traditional name
(7S,9S)-9-acetyl-7-{[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione hydrochloride
Synonyms
(7S,9S)-9-Acetyl-7-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,9,11-trihydroxy-5,12-naphthacenedione Hydrochloride
4-DMD HCl
4-Demethoxydaunorubicin Hydrochloride
Idamycin
NSC 256439
Zavedos
Idarubicin Hydrochloride
CAS Number
57852-57-0
PubChem SID
164227418
PubChem CID
71749443

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I167000 external link Add to cart
PubChem 71749443 external link
Data Source Data ID Price
TRC
I167000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749443 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.54545  H Acceptors 10 
H Donor LogD (pH = 5.5) -0.46867308 
LogD (pH = 7.4) 0.69595975  Log P 1.8979983 
Molar Refractivity 126.4283 cm3 Polarizability 49.47403 Å3
Polar Surface Area 176.61 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
Methanol expand Show data source
Apperance
Orange Solid expand Show data source
Melting Point
193-195°C expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere 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 - I167000 external link
Orally active anthracycline; analog of Daunorubicin. Antineoplastic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Arcamone, F., et al.: Caner Treat. Rep., 60, 829 (1976)
  • • Zini, G., et al.: Cancer Chemother. Pharmacol., 16, 107 (1976)
  • • Gillies, H.C., et al.: Br.J. Clin. Pharmacol., 23, 303 (1976)
  • • Villani, F., et al.: Eur. J. Cancer Clin. Oncol., 25, 13 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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