 Home > Encyclopedia > 5-[4-(5-acetyl-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl)oxy-6-(acetyloxy methyl)-3-hydroxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxy-oxan-2-yl]-2- amino-5-hydroxy-3,6-dioxo-cyclohexene-1-carboxylic acid

5-[4-(5-acetyl-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl)oxy-6-(acetyloxy methyl)-3-hydroxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxy-oxan-2-yl]-2- amino-5-hydroxy-3,6-dioxo-cyclohexene-1-carboxylic acid

5-[4-(5-acetyl-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl)oxy-6-(acetyloxy methyl)-3-hydroxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxy-oxan-2-yl]-2- amino-5-hydroxy-3,6-dioxo-cyclohexene-1-carboxylic acid structure

CAS No:
101411-69-2
Formula:
C29H36N2O16S
Chemical Name:
5-[4-(5-acetyl-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl)oxy-6-(acetyloxy methyl)-3-hydroxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxy-oxan-2-yl]-2- amino-5-hydroxy-3,6-dioxo-cyclohexene-1-carboxylic acid
Synonyms:
paulomycin E

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5-[4-(5-acetyl-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl)oxy-6-(acetyloxy methyl)-3-hydroxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxy-oxan-2-yl]-2- amino-5-hydroxy-3,6-dioxo-cyclohexene-1-carboxylic acid Basic Attributes

Molecular Weight：

700.7

Exact Mass：

700.178554

Characteristics

PSA：

310

XLogP3：

-1.27790

Density：

1.58g/cm3

Boiling Point：

878.9ºC at 760mmHg

Flash Point：

485.3ºC

Refractive Index：

1.634

Vapor Pressure：

0mmHg at 25°C

Drug Information

MeSH Entry Terms：

paulomycin E

Computed Properties

Molecular Weight:700.7
XLogP3:-0.7
Hydrogen Bond Donor Count:6
Hydrogen Bond Acceptor Count:19
Rotatable Bond Count:13
Exact Mass:700.17855424
Monoisotopic Mass:700.17855424
Topological Polar Surface Area:310
Heavy Atom Count:48
Complexity:1470
Defined Atom Stereocenter Count:10
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Hot Searches: calcium bromide; pentothal; amitraz; ethylhexyl methoxycinnamate; 2-bromopropane; catechol

Guide of 5-[4-(5-acetyl-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl)oxy-6-(acetyloxy methyl)-3-hydroxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxy-oxan-2-yl]-2- amino-5-hydroxy-3,6-dioxo-cyclohexene-1-carboxylic acid

Basic Attributes
Characteristics
Drug Information
Computed Properties

5-[4-(5-acetyl-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl)oxy-6-(acetyloxy methyl)-3-hydroxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxy-oxan-2-yl]-2- amino-5-hydroxy-3,6-dioxo-cyclohexene-1-carboxylic acid

SDS

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