CAS 101043-37-2|15-{3-[(diaminomethylidene)amino]propyl}-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4...

General Information

Structure

Molecular Formula

C₄₉H₇₄N₁₀O₁₂

Molecular Mass

995.17166

Exact Mass

994.54876786

Charge

InChI

InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)

InChIKey

ZYZCGGRZINLQBL-UHFFFAOYSA-N

Canonic Smiles

COC(C(/C=C(/C=C/C1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C1C)C(=O)O)C)C)C(=O)O)\C)C)Cc1ccccc1

Isomeric Smiles

CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/C(C)C(Cc1ccccc1)OC)/C

Calculated Properties

JChem

Acid pKa

3.1110392

H Acceptors

H Donor

LogD (pH = 5.5)

-2.9004045

LogD (pH = 7.4)

-4.426345

Log P

-1.4424331

Molar Refractivity

263.2817

Polarizability

101.35418

Polar Surface Area

343.14

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

15-{3-[(diaminomethylidene)amino]propyl}-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

IUPAC Traditional name

Synonyms

5-L-Arginine-microcystin LAMicrocystin-LR

Names and Identifiers

Registration numbers

CAS Number

101043-37-2

Chemspider ID

4941647

CHEMBL

444092

Wikipedia Title