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Home> Hot Product Listed J   > Janthinocin A (9CI)

Janthinocin A (9CI)

Iupac Name:2-amino-N-[(15Z)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-24-(1-
hydroxyethyl)-9-[hydroxy(1H-indol-3-yl)methyl]-12,
21-bis(hydroxymethyl)-18-(1-hydroxy-2-methylpropyl)-2,5,8,11,14,17,20,
23,26-nonaoxo-28-propan-2-yl-1-oxa-4,7,10,13,16,19,22,
25-octazacyclooctacos-27-yl]-3-methylpentanamide
CAS No.:131086-52-7
Molecular Weight:0
Molecular Formula:C57H84 N12 O16 (Products with the same molecular formula)
Names and Identifiers
Synonyms

1-Oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosane,cyclic peptide deriv.Janthinocin A (9CI) Janthinomycin A Stereoisomer ofL-isoleucyl-erythro-3-hydroxy-D-leucyl-L-threonyl-L-seryl-erythro-3-hydroxy-D-leucyl-2,3-didehydro-2-aminobutanoyl-D-seryl-threo-b-hydroxytryptophyl-D-ornithyl-L-phenylalanineb1-lactone

Inchi
InChI=1/C57H84N12O16/c1-9-29(7)40(59)52(79)69-44-47(28(5)6)85-57(84)37(23-31-17-12-11-13-18-31)63-49(76)36(21-16-22-58)62-55(82)43(46(74)33-24-60-35-20-15-14-19-32(33)35)68-50(77)38(25-70)64-48(75)34(10-2)61-54(81)42(45(73)27(3)4)67-51(78)39(26-71)65-53(80)41(30(8)72)66-56(44)83/h10-15,17-20,24,27-30,36-47,60,70-74H,9,16,21-23,25-26,58-59H2,1-8H3,(H,61,81)(H,62,82)(H,63,76)(H,64,75)(H,65,80)(H,66,83)(H,67,78)(H,68,77)(H,69,79)/b34-10-
Canonical Smiles
CCC(C)C(C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)CO)C(C(C)C)O)CO)C(C2=CNC3=CC=CC=C32)O)CCCN)CC4=CC=CC=C4)C(C)C)N
Isomers Smiles
CCC(C)C(C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)/C(=C/C)/NC(=O)C
(NC(=O)C(NC(=O)C(NC1=O)C(C)O)CO)C(C(C)C)O)CO)C(C2=CNC3=CC=CC=C32)O)CCCN)
CC4=CC=CC=C4)C(C)C)N
Properties
Density
1.37g/cm3
Boiling Point
1601.6°Cat760mmHg
Vapour
0mmHg at 25°C
Refractive Index
1.631
Flash Point
922.4°C
Computational chemical data

Molecular Weight:1193.34766 [g/mol]
Molecular Formula:C57H84N12O16
XLogP3-AA:1.9
H-Bond Donor:17
H-Bond Acceptor:18
Rotatable Bond Count:17
Tautomer Count:1000
Exact Mass:1192.612825
MonoIsotopic Mass:1192.612825
Topological Polar Surface Area:457
Heavy Atom Count:85
Formal Charge:0
Complexity:2320
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:14
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1