CAS 81552-34-3 | Concanamycin C | CAS Number 81552-34-3

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81552-34-3 | Concanamycin C

CAS No: 81552-34-3 Catalog No: AG005JU9 MDL No:

Product Description

Catalog Number:

AG005JU9

Chemical Name:

Concanamycin C

CAS Number:

81552-34-3

Molecular Formula:

C45H74O13

Molecular Weight:

823.0613

IUPAC Name:

(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one

InChI:

InChI=1S/C45H74O13/c1-13-16-34-28(7)37(56-38-22-33(46)42(50)31(10)55-38)23-45(52,58-34)30(9)41(49)29(8)43-35(53-11)18-15-17-24(3)19-26(5)39(47)32(14-2)40(48)27(6)20-25(4)21-36(54-12)44(51)57-43/h13,15-18,20-21,26-35,37-43,46-50,52H,14,19,22-23H2,1-12H3/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,45-/m1/s1

InChI Key:

XKYYLWWOGLVPOR-GKJVGUBMSA-N

SMILES:

CC=CC1OC(O)(CC(C1C)OC1CC(O)C(C(O1)C)O)C(C(C(C1OC(=O)C(=CC(=CC(C)C(O)C(C(C(CC(=CC=CC1OC)C)C)O)CC)C)OC)C)O)C

Properties

Complexity:

1460

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

822.513g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

823.074g/mol

Monoisotopic Mass:

822.513g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

194A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

Literature

Title	Journal
The bafilomycin/concanamycin binding site in subunit c of the V-ATPases from Neurospora crassa and Saccharomyces cerevisiae.	The Journal of biological chemistry 20040806
Semisynthetic derivatives of concanamycin A and C, as inhibitors of V- and P-type ATPases: structure-activity investigations and developments of photoaffinity probes.	Biochemistry 20010306