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35834-26-5 molecular structure
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2-[(1S,2R,3R,7R,8S,9S,10R,12R,16S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde

ChemBase ID: 156262
Molecular Formular: C31H51NO9
Molecular Mass: 581.73794
Monoisotopic Mass: 581.35638222
SMILES and InChIs

SMILES:
CC[C@H]1[C@H]([C@H]2[C@@](O2)(/C=C/C(=O)[C@@H](C[C@@H]([C@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O)CC=O)C)C)C
Canonical SMILES:
O=CC[C@H]1C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]([C@@H](OC(=O)C[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C)C)O)CC)C
InChI:
InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29+,30+,31+/m1/s1
InChIKey:
IUPCWCLVECYZRV-KKFOQTHKSA-N

Cite this record

CBID:156262 http://www.chembase.cn/molecule-156262.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2R,3R,7R,8S,9S,10R,12R,16S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
IUPAC Traditional name
2-[(1S,2R,3R,7R,8S,9S,10R,12R,16S)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
Synonyms
Rosaramicin
Rosamicin from Micromonospora rosaria
CAS Number
35834-26-5
EC Number
252-742-1
MDL Number
MFCD00133803
Beilstein Number
1633003
PubChem SID
162250400
PubChem CID
6537204

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
83904 external link Add to cart Please log in.
Data Source Data ID
PubChem 6537204 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.79468  H Acceptors
H Donor LogD (pH = 5.5) 0.51455915 
LogD (pH = 7.4) 2.2145782  Log P 2.6783903 
Molar Refractivity 153.4187 cm3 Polarizability 61.214565 Å3
Polar Surface Area 135.13 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
methanol: soluble10 mg/mL, clear, light yellow expand Show data source
RTECS
JG6800000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C31H51NO9 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 83904 external link
Biochem/physiol Actions
Macrolide antibiotic similar to erythromycin, and with a similar spectrum of bactericidal activity.1 Against a wide variety of anaerobes, rosamicin is at least as potent as, and in some cases more potent than, erythromycin.2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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