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Calicheamicin
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Name

Calicheamicin

 EINECS N/A
CAS No. 108212-75-5 Density 1.57g/cm3
PSA 409.64000 LogP 4.36950
Solubility N/A Melting Point N/A
Formula C55H74 I N3 O21 S4 Boiling Point °Cat760mmHg
Molecular Weight 1368.37 Flash Point °C
Transport Information N/A Appearance N/A
Safety Mutation data reported. When heated to decomposition it emits toxic vapors of SOx, NOx and I−. Risk Codes N/A
Molecular Structure Molecular Structure of 108212-75-5 (calicheamicin gamma(1)I) Hazard Symbols N/A
Synonyms

calicheamicin gamma(1)I;Benzenecarbothioic acid, 4-((6-deoxy-3-o-methyl-alpha-L-mannopyranosyl)oxy)-3-iodo-5,6-dimethoxy-2-methyl-, 4-ester with methyl (8-((4,6-dideoxy-2-o-(2,4-dideoxy-4-(ethylamino)-3-o-methyl-alpha-L-threo-pentapyranosyl)-4-(((2,6-dideoxy-4-thio-beta-D-ribo-hexopyranosyl)oxy)amino)-beta-D-glucopyranosyl)oxy)-1-hydroxy-13-(2-(methyltrithio)ethylidene)-11-oxobicyclo(7.3.1)trideca-4,9-diene-2,6-diyn-10-yl)carbamate, (1R-(1R*,4Z,8S*,13E))-;Calichemicin gamma1;Carbamic acid, ((1R,4Z,8S,13E)-8-((4,6-dideoxy-4-(((2,6-dideoxy-4-S-(4-((6-deoxy-3-o-methyl-alpha-L-mannopyranopyranosyl)oxy)-3-iodo-5,6-dimethoxy-2-methylbenzoyl)-4-thio-beta-D-ribo-hexopyranosyl)oxy)amino)-2-o-(2,4-dideoxy-4-(ethylamino)-3-o-methyl-alpha-L-threo-pentopyranosyl)-beta-D-glucopyranosyl)oxy)-1-hydroxy-13-(2-(methyltrithio)ethylidene)-11-oxobicyclo(7.3.1)trideca-4,9-diene-2,6-diyn-10-yl)-, methyl ester;Calicheamicin γ1

 

Calicheamicin Specification

Calicheamicin is isolated from Micromonospora echinospora sp. calichensis; acts as a DNA double-stranded cleaving agent. With the CAS NO.108212-75-5, it is also called Carbamic acid, ((1R,4Z,8S,13E)-8-((4,6-dideoxy-4-(((2,6-dideoxy-4-S-(4-((6-deoxy-3-o-methyl-alpha-L-mannopyranopyranosyl)oxy)-3-iodo-5,6-dimethoxy-2-methylbenzoyl)-4-thio-beta-D-ribo-hexopyranosyl)oxy)amino)-2-o-(2,4-dideoxy-4-(ethylamino)-3-o-methyl-alpha-L-threo-pentopyranosyl)-beta-D-glucopyranosyl)oxy)-1-hydroxy-13-(2-(methyltrithio)ethylidene)-11-oxobicyclo(7.3.1)trideca-4,9-diene-2,6-diyn-10-yl)-, methyl ester. Calicheamicin bind with DNA in the minor groove, where they then undergo a reaction analogous to the Bergman cyclization, generating a diradical species.

 Physical properties about Calicheamicin are: (1)ACD/LogP: 5.842; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 2.89; (4)ACD/LogD (pH 7.4): 3.83; (5)ACD/BCF (pH 5.5): 18.05; (6)ACD/BCF (pH 7.4): 158.39; (7)ACD/KOC (pH 5.5): 39.95; (8)ACD/KOC (pH 7.4): 350.52; (9)#H bond acceptors: 24; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 29; (12)Index of Refraction: 1.662; (13)Molar Refractivity: 322.66 cm3; (14)Molar Volume: 871.506 cm3; (15)Dolarizability: 127.913 10-24cm3; (16)Surface Tension: 77.0719985961914 dyne/cm; (17)Density: 1.57 g/cm3

You can still convert the following datas into molecular structure:
(1)InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26-,27+,28-,30+,31+,33+,34+,35+,36+,40-,42+,43+,44-,47-,48-,50-,52+,53?,55-/m1/s1;
(2)InChIKey=HXCHCVDVKSCDHU-IXTZGUNISA-N;
(3)SmilesC1(\C2=C(NC(OC)=O)C(=O)C[C@@]1(C#CC=CC#C[C@@H]2O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@H](C1)OC)NCC)O)NO[C@@H]1O[C@H](C)[C@@H](SC(c2c(c(c(c(c2C)I)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)OC)O)OC)OC)=O)[C@H](O)C1)O)=C/CSSSC

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