CAS 119699-81-9|(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy-7-methoxy-4-{[(2R,4R,5S,6S)-4-meth...

General Information

Structure

Molecular Formula

C₄₈H₉₄N₂O₁₄Si₂

Molecular Mass

979.43596

Exact Mass

978.62435876

Charge

InChI

InChI=1S/C48H94N2O14Si2/c1-24-35-48(12,53)40(51)30(4)37(49-64-45(8,9)54-15)28(2)26-46(10,55-16)41(61-44-39(62-65(18,19)20)34(50(13)14)25-29(3)57-44)31(5)38(32(6)43(52)59-35)60-36-27-47(11,56-17)42(33(7)58-36)63-66(21,22)23/h28-36,38-42,44,51,53H,24-27H2,1-23H3/b49-37+/t28-,29-,30+,31+,32-,33+,34+,35-,36+,38+,39-,40-,41-,42+,44+,46-,47-,48-/m1/s1

InChIKey

SGGANCFJEHZNCI-XEGNVXPOSA-N

Canonic Smiles

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O[Si](C)(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O[Si](C)(C)C)N(C)C)[C@](C[C@H](/C(=N\OC(OC)(C)C)/[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC

Isomeric Smiles

O1C(=O)[C@@H]([C@H]([C@@H]([C@H]([C@](C[C@H](/C(=N\OC(C)(C)OC)/[C@@H]([C@H]([C@]([C@H]1CC)(C)O)O)C)C)(C)OC)O[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O[Si](C)(C)C)C)O[C@H]1C[C@@]([C@H]([C@@H](O1)C)O[Si](C)(C)C)(C)OC)C

Calculated Properties

JChem

Acid pKa

12.964385

H Acceptors

H Donor

LogD (pH = 5.5)

4.599747

LogD (pH = 7.4)

6.402627

Log P

7.594

Molar Refractivity

247.0612

Polarizability

104.09616

Polar Surface Area

174.66

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy-7-methoxy-4-{[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-10-{[(2-methoxypropan-2-yl)oxy]imino}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one

IUPAC Traditional name

Synonyms

6-O-Methyl-2',4''-bis-O-(trimethylsilyl)erythromycin 9-[O-(1-ethoxy-1-methylethyl)oxime]

Names and Identifiers

Registration numbers

CAS Number

119699-81-9

MDL Number

MFCD09263748

PubChem CID

44542862

PubChem SID