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80996-23-2 molecular structure
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(7S)-7-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-5,7,8,12-tetrahydrotetracene-5,12-dione

ChemBase ID: 160661
Molecular Formular: C27H27NO10
Molecular Mass: 525.50398
Monoisotopic Mass: 525.16349607
SMILES and InChIs

SMILES:
c1ccc(c2c1C(=O)c1c(C2=O)c(c2c(c1O)C=C(C[C@@H]2O[C@H]1O[C@H]([C@H]([C@@H](C1)N)O)C)C(=O)CO)O)OC
Canonical SMILES:
OCC(=O)C1=Cc2c([C@H](C1)O[C@@H]1C[C@@H](N)[C@@H]([C@@H](O1)C)O)c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2
InChI:
InChI=1S/C27H27NO10/c1-10-23(31)14(28)8-18(37-10)38-17-7-11(15(30)9-29)6-13-20(17)27(35)22-21(25(13)33)24(32)12-4-3-5-16(36-2)19(12)26(22)34/h3-6,10,14,17-18,23,29,31,33,35H,7-9,28H2,1-2H3/t10-,14-,17-,18+,23+/m0/s1
InChIKey:
GNZRKCZTDXRJOT-LQNHAXQCSA-N

Cite this record

CBID:160661 http://www.chembase.cn/molecule-160661.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(7S)-7-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-5,7,8,12-tetrahydrotetracene-5,12-dione
IUPAC Traditional name
(10S)-10-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-9,10-dihydrotetracene-5,12-dione
Synonyms
(S)-10-[(3-Amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-9,10-dihydro-6,11-dihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione
9,10-Anhydro Doxorubicin
CAS Number
80996-23-2
PubChem SID
162254796
PubChem CID
71313415

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A638300 external link Add to cart
PubChem 71313415 external link
Data Source Data ID Price
TRC
A638300 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313415 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five false 
LogD (pH = 7.4) 0.65675175  Log P 1.7764994 
Molar Refractivity 133.9592 cm3 Polarizability 51.84686 Å3
Polar Surface Area 185.84 Å2 Acid pKa 9.449598 
H Acceptors 11  H Donor
LogD (pH = 5.5) -0.5285572 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A638300 external link
Doxorubicin (D558000) analog as antitumor agent.

REFERENCES

REFERENCES

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  • • Potti, G., et al.: J. Med. Chem., 25, 478 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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