CAS 66081-36-5|(2E)-N-(6-{2-[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)-14-methyl...

General Information

Structure

Molecular Formula

C₃₉H₆₄N₄O₁₆

Molecular Mass

844.94266

Exact Mass

844.43173199

Charge

InChI

InChI=1S/C39H64N4O16/c1-20(2)14-12-10-8-6-4-5-7-9-11-13-15-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(3)45)31(51)30(50)24(19-44)57-37)18-22(46)35-33(53)34(54)36(58-35)43-17-16-26(48)42-39(43)55/h13,15-17,20,22-24,27-38,44,46,49-54H,4-12,14,18-19H2,1-3H3,(H,40,45)(H,41,47)(H,42,48,55)/b15-13+

InChIKey

ZOCXUHJGZXXIGQ-FYWRMAATSA-N

Canonic Smiles

OCC1OC(OC2OC(CC(C3OC(C(C3O)O)n3ccc(=O)[nH]c3=O)O)C(C(C2NC(=O)/C=C/CCCCCCCCCCC(C)C)O)O)C(C(C1O)O)NC(=O)C

Isomeric Smiles

CC(C)CCCCCCCCCC/C=C/C(=O)NC1C(C(C(OC1OC1C(C(C(C(O1)CO)O)O)NC(=O)C)CC(C1C(C(C(O1)n1ccc(=O)[nH]c1=O)O)O)O)O)O

Calculated Properties

JChem

Acid pKa

9.698712

H Acceptors

H Donor

LogD (pH = 5.5)

-0.73632413

LogD (pH = 7.4)

-0.73833454

Log P

-0.7361811

Molar Refractivity

204.86

Polarizability

82.110886

Polar Surface Area

306.37

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(2E)-N-(6-{2-[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)-14-methylpentadec-2-enamide

Synonyms

衣霉素 B 复合物Tunicamycin B complex

IUPAC name

(2E)-N-(6-{2-[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)-14-methylpentadec-2-enamide

Names and Identifiers

Registration numbers

CAS Number

66081-36-5

PubChem CID

12850164

PubChem SID

162226503

Registration numbers

Properties