CAS 35457-80-8|6-{[4-(dimethylamino)-5-hydroxy-6-{[10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2...

General Information

Structure

Molecular Formula

C₄₁H₆₇NO₁₅

Molecular Mass

813.96838

Exact Mass

813.45107045

Charge

InChI

InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3

InChIKey

DMUAPQTXSSNEDD-UHFFFAOYSA-N

Canonic Smiles

O=CCC1CC(C)C(O)/C=C\C=C\CC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)O)OC(=O)CC)OC)OC(=O)CC)C

Isomeric Smiles

CCC(=O)OC1CC(=O)OC(C)C/C=C/C=C\C(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC)C(C)O3)C(C2O)N(C)C)C1OC

Calculated Properties

JChem

Acid pKa

12.6682625

H Acceptors

H Donor

LogD (pH = 5.5)

0.82099307

LogD (pH = 7.4)

2.5699298

Log P

3.1853242

Molar Refractivity

206.5108

Polarizability

82.96867

Polar Surface Area

206.05

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

IUPAC Traditional name

Synonyms

MIDECAMYCINLeucomycin V 3,4^B-dipropionate

Names and Identifiers

Registration numbers

CAS Number

35457-80-8

EC Number

252-578-0

PubChem CID

6278729

PubChem SID