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25316-40-9 molecular structure
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(8S,10S)-10-{[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride

ChemBase ID: 293582
Molecular Formular: C27H30ClNO11
Molecular Mass: 579.9802
Monoisotopic Mass: 579.15073847
SMILES and InChIs

SMILES:
Cl.COc1cccc2c1C(=O)c1c(C2=O)c(O)c2C[C@](O)(C[C@H](OC3C[C@H](N)[C@H](O)[C@H](C)O3)c2c1O)C(=O)CO
Canonical SMILES:
OCC(=O)[C@@]1(O)C[C@H](OC2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC.Cl
InChI:
InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17?,22+,27-;/m0./s1
InChIKey:
MWWSFMDVAYGXBV-RDXHWVRHSA-N

Cite this record

CBID:293582 http://www.chembase.cn/molecule-293582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S,10S)-10-{[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride
IUPAC Traditional name
(8S,10S)-10-{[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-9,10-dihydro-7H-tetracene-5,12-dione hydrochloride
Synonyms
Doxorubicin hydrochloride
CAS Number
25316-40-9
MDL Number
MFCD00077757
PubChem SID
180679113
PubChem CID
69761881

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD32885 Please log in.
Data Source Data ID
PubChem 69761881 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.53088  H Acceptors 12 
H Donor LogD (pH = 5.5) -1.4428744 
LogD (pH = 7.4) -0.27556196  Log P 0.91642165 
Molar Refractivity 134.5937 cm3 Polarizability 52.692078 Å3
Polar Surface Area 206.07 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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