CAS 55881-07-7|Miocamycin|(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-oxacyclohexadec...

General Information

Structure

Molecular Formula

C₄₅H₇₁NO₁₇

Molecular Mass

898.04174

Exact Mass

897.47219982

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

12.702712

H Acceptors

H Donor

LogD (pH = 5.5)

1.703244

LogD (pH = 7.4)

3.4521809

Log P

4.067575

Molar Refractivity

224.8138

Polarizability

90.673676

Polar Surface Area

218.19

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Miocamycin

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

Names and Identifiers

Registration numbers

PubChem CID

CHEMBL

Chemspider ID

Wikipedia Title

CAS Number