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23893-13-2 molecular structure
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(2R,3R,5R,8R,9S,10S,11R,12R,14R)-11-{[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-3-hydroxy-9-{[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one

ChemBase ID: 156992
Molecular Formular: C37H65NO12
Molecular Mass: 715.9115
Monoisotopic Mass: 715.45067653
SMILES and InChIs

SMILES:
CC[C@@H]1C2([C@@H]([C@H](C3(O2)[C@@H](C[C@@](O3)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC1C[C@@]([C@H]([C@@H](O1)C)O)(C)OC)C)OC1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O)C)C)C)O)C
Canonical SMILES:
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@H]([C@@]2(OC3(OC1(C)[C@H](O)[C@H]3C)[C@H](C)C2)C)OC1O[C@H](C)C[C@@H]([C@H]1O)N(C)C
InChI:
InChI=1S/C37H65NO12/c1-14-25-36(10)29(40)22(6)37(50-36)18(2)16-35(9,49-37)31(48-33-27(39)24(38(11)12)15-19(3)44-33)20(4)28(21(5)32(42)46-25)47-26-17-34(8,43-13)30(41)23(7)45-26/h18-31,33,39-41H,14-17H2,1-13H3/t18-,19-,20+,21-,22-,23+,24+,25-,26?,27-,28+,29-,30+,31-,33?,34-,35-,36?,37?/m1/s1
InChIKey:
YKAVHPRGGAUFDN-BZTPWIKYSA-N

Cite this record

CBID:156992 http://www.chembase.cn/molecule-156992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,5R,8R,9S,10S,11R,12R,14R)-11-{[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-3-hydroxy-9-{[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one
IUPAC Traditional name
(2R,3R,5R,8R,9S,10S,11R,12R,14R)-11-{[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-3-hydroxy-9-{[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one
Synonyms
Erythromycin anhydride
Anhydroerythromycin A
红霉素酸酐
脱水红霉素 A
CAS Number
23893-13-2
PubChem SID
162251129
PubChem CID
71312384

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
19448 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312384 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.582038  H Acceptors 12 
H Donor LogD (pH = 5.5) 0.8044729 
LogD (pH = 7.4) 2.359324  Log P 4.0430546 
Molar Refractivity 181.2101 cm3 Polarizability 74.352104 Å3
Polar Surface Area 154.84 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95.0% (TLC) expand Show data source
Grade
analytical standard expand Show data source
Empirical Formula (Hill Notation)
C37H65NO12 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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