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149934-25-8 molecular structure
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(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[ethyl(methyl)amino]-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

ChemBase ID: 168690
Molecular Formular: C24H30ClN3O7
Molecular Mass: 507.9639
Monoisotopic Mass: 507.177228
SMILES and InChIs

SMILES:
c1cc(c2c(c1N(C)CC)C[C@@H]1C(=C([C@]3([C@@H](C1)[C@@H](C(=C(C3=O)C(=O)N)O)N(C)C)O)O)C2=O)O.Cl
Canonical SMILES:
CCN(c1ccc(c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=C(C(=O)[C@]3(C(=C1C2=O)O)O)C(=O)N)O)O)C.Cl
InChI:
InChI=1S/C24H29N3O7.ClH/c1-5-27(4)13-6-7-14(28)16-11(13)8-10-9-12-18(26(2)3)20(30)17(23(25)33)22(32)24(12,34)21(31)15(10)19(16)29;/h6-7,10,12,18,28,30-31,34H,5,8-9H2,1-4H3,(H2,25,33);1H/t10-,12-,18-,24-;/m0./s1
InChIKey:
FWHJBYXBRSYWNM-BCTLSNOQSA-N

Cite this record

CBID:168690 http://www.chembase.cn/molecule-168690.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[ethyl(methyl)amino]-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
IUPAC Traditional name
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[ethyl(methyl)amino]-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide hydrochloride
Synonyms
[4S-(4α,4aα,5aα,12aα)]-4-(Dimethylamino)-7-(ethylmethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide Hydrochloride
7-Ethylmethylamino Sancycline Hydrochloride
CAS Number
149934-25-8
PubChem SID
162262822
PubChem CID
71316642

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E925175 external link Add to cart
PubChem 71316642 external link
Data Source Data ID Price
TRC
E925175 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316642 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.255748  H Acceptors
H Donor LogD (pH = 5.5) -3.4676065 
LogD (pH = 7.4) -4.6750226  Log P -3.4428258 
Molar Refractivity 127.2888 cm3 Polarizability 47.289043 Å3
Polar Surface Area 164.63 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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 - E925175 external link
An impurity of Minocycline (M344800).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sokoloski, T.D., et al.: J. Pharm. Sci., 66, 1159 (1977)
  • • Naidong, W., et al.: J. Pharm. Biomed. Anal., 13, 905 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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