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Calicheamicin γ1I

Calicheamicin γ1I structure

CAS No:
108212-75-5
Formula:
C55H74IN3O21S4
Chemical Name:
Calicheamicin γ1I
Synonyms:
Carbamic acid,N-[(1R,4Z,8S,13E)-8-[[4,6-dideoxy-4-[[[2,6-dideoxy-4-S-[4-[(6-deoxy-3-O-methyl-α-L-mannopyranosyl)oxy]-3-iodo-5,6-dimethoxy-2-methylbenzoyl]-4-thio-β-D-ribo-hexopyranosyl]oxy]amino]-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-β-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;Benzenecarbothioic acid,4-[(6-deoxy-3-O-methyl-α-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-α-L-threo-pentopyranosyl]-4-[[(2,6-dideoxy-4-thio-β-D-ribo-hexopyranosyl)oxy]amino]-β-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)]-;Carbamic acid,[(1R,4Z,8S,13E)-8-[[4,6-dideoxy-4-[[[2,6-dideoxy-4-S-[4-[(6-deoxy-3-O-methyl-α-L-mannopyranosyl)oxy]-3-iodo-5,6-dimethoxy-2-methylbenzoyl]-4-thio-β-D-ribo-hexopyranosyl]oxy]amino]-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-β-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;Calichemicin γ1;Calicheamicin γ1αI;Calicheamicin γ1;LL-E 33288γ1-I;Calicheamicin γ1I;103715-27-1;163959-33-9;1584107-18-5
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Calicheamicin is a cytotoxic agent that causes double-strand DNA breaks.

Enediyne aminoglycosides derived from the bacterium MICROMONOSPORA ECHINOSPORA that are used as antineoplastic antibiotics. They bind to DNA in both healthy and tumor cells, resulting in strand scission and cell death.

Calicheamicin γ1I Basic Attributes

Molecular Weight：

1368.348

Exact Mass：

1368.35

Characteristics

PSA：

409.64000

XLogP3：

11.89

Density：

1.6±0.1 g/cm3

Refractive Index：

1.662

Safety Information

GHS Classification：

|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P201, P202, P260, P264, P270, P281, P301+P312, P308+P313, P314, P330, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Drug Information

MeSH：

Chemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms. (See all compounds classified as Antibiotics, Antineoplastic.)

MeSH Entry Terms：

Calicheamicin

Computed Properties

Molecular Weight:1368.4
XLogP3:2
Hydrogen Bond Donor Count:8
Hydrogen Bond Acceptor Count:27
Rotatable Bond Count:24
Exact Mass:1367.27424
Monoisotopic Mass:1367.27424
Topological Polar Surface Area:410
Heavy Atom Count:84
Complexity:2500
Defined Atom Stereocenter Count:19
Defined Bond Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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