An official website of the United States government

CID 146161094

PubChem CID
146161094
Structure
CID 146161094_small.png
Molecular Formula
Status
Non-live
Molecular Weight
793.0 g/mol
Dates
  • Create:
    2020-06-16

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 146161094.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;hydron;isothiocyanate

2.1.2 InChI

InChI=1S/C37H67NO13.CNS/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;2-1-3/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;/q;-1/p+1

2.1.3 InChIKey

ASQKYFZYLUMIMK-UHFFFAOYSA-O

2.1.4 SMILES

[H+].CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C(=[N-])=S

2.2 Molecular Formula

C38H68N2O13S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
793.0 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
6
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
792.44421140 g/mol
Property Name
Monoisotopic Mass
Property Value
792.44421140 g/mol
Property Name
Topological Polar Surface Area
Property Value
227 A^2
Property Name
Heavy Atom Count
Property Value
54
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
1200
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
18
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
3
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS