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55881-07-7 molecular structure
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(2S,3S,4R,6S)-4-(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,16R)-10-(acetyloxy)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-2,4-dimethyloxan-3-yl propanoate

ChemBase ID: 130469
Molecular Formular: C45H71NO17
Molecular Mass: 898.04174
Monoisotopic Mass: 897.47219982
SMILES and InChIs

SMILES:
CC(=O)O[C@@H]1/C=C\C=C\C[C@@H](C)OC(=O)C[C@H](OC(=O)CC)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)C)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@H]1C
Canonical SMILES:
O=CC[C@@H]1C[C@@H](C)[C@@H](/C=C\C=C\C[C@H](OC(=O)C[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)OC(=O)C)OC(=O)CC)OC)OC(=O)CC)C)OC(=O)C
InChI:
InChI=1S/C45H71NO17/c1-13-34(50)59-33-23-36(52)55-26(4)18-16-15-17-19-32(58-29(7)48)25(3)22-31(20-21-47)41(42(33)54-12)62-44-39(53)38(46(10)11)40(27(5)57-44)61-37-24-45(9,63-30(8)49)43(28(6)56-37)60-35(51)14-2/h15-17,19,21,25-28,31-33,37-44,53H,13-14,18,20,22-24H2,1-12H3/t25-,26-,27-,28+,31+,32+,33-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1
InChIKey:
GQNZGCARKRHPOH-UEZYHSOPSA-N

Cite this record

CBID:130469 http://www.chembase.cn/molecule-130469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4R,6S)-4-(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,16R)-10-(acetyloxy)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-2,4-dimethyloxan-3-yl propanoate
IUPAC Traditional name
(2S,3S,4R,6S)-4-(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,16R)-10-(acetyloxy)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-2,4-dimethyloxan-3-yl propanoate
Synonyms
Miocamycin
CAS Number
55881-07-7
PubChem SID
162224748
PubChem CID
6475694
71308307
ATC CODE
J01FA11
CHEMBL
1091024
Chemspider ID
16735908
Wikipedia Title
Miocamycin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.702712  H Acceptors 13 
H Donor LogD (pH = 5.5) 1.703244 
LogD (pH = 7.4) 3.4521809  Log P 4.067575 
Molar Refractivity 224.8138 cm3 Polarizability 90.673676 Å3
Polar Surface Area 218.19 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
Slightly soluble in water; Soluble in methanol, acetone and chloroform. expand Show data source
Melting Point
220°C (428°F) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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