chlorothricin | CAS No. 34707-92-1

chlorothricin

Basic Information

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CAS Number

34707-92-1

Molecular Formula

C50H63ClO16

Molecular Weight

955.49 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

206-207°

SMILES

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CC1CC23C(C=CCCCCC4C=CC5C(C4(C(=O)OC(=C2O)C(=O)O3)C)CCCC5OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC(=O)C8=C(C=CC(=C8C)Cl)OC)O)C=C1C(=O)O

InChI

InChI=1S/C50H63ClO16/c1-24-23-50-29(20-31(24)45(55)56)13-10-8-7-9-12-28-16-17-30-32(49(28,5)48(59)66-43(44(50)54)47(58)67-50)14-11-15-35(30)63-38-21-34(52)42(27(4)62-38)65-39-22-37(41(53)26(3)61-39)64-46(57)40-25(2)33(51)18-19-36(40)60-6/h10,13,16-20,24,26-30,32,34-35,37-39,41-42,52-54H,7-9,11-12,14-15,21-23H2,1-6H3,(H,55,56)/b13-10+/t24-,26-,27-,28-,29-,30+,32-,34-,35+,37-,38+,39+,41-,42-,49-,50+/m1/s1

InChIKey

WUXHQHDSSKBJFH-DELKKKATSA-N

LogP

6.958620000000008

pKa

pK: 5.01, 7.91(at 25℃)

Topological Polar Surface Area

223.03999999999996 Å²

Hydrogen Bond Donor/Acceptor

4 / 16

Complexity

2000

Synonyms & References

English

Chlorothricin
(1S,3R,6R,7Z,13R,16S,17S,21R,22R)-17-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-(3-Chloro-6-methoxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-28-hydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
34707-92-1
HY-125552
18H-16a,19-Metheno-16aH-benzo[e]naphtho[2,1-m][1,4]dioxacyclopentadecin-14-carboxylicacid, 4-[[4-O-[3-O-(3-chloro-6-methoxy-2-methylbenzoyl)-2,6-dideoxy-b-D-arabino-hexopyranosyl]-2,6-dideoxy-b-D-arabino-hexopyranosyl]oxy]-1,2,3,4,4a,6a,7,8,9,10,12a,15,16,21,21a,21b-hexadecahydro-22-hydroxy-15,21a-dimethyl-18,21-dioxo-,(4S,4aS,6aR,11E,12aR,15R,16aS,21aR,21bR)-
18H-16a,19-Metheno-16aH-benzo[e]naphtho[2,1-m][1,4]dioxacyclopentadecin-14-carboxylicacid, 4-[...
18H-16a,19-Metheno-16aH-benzo[e]naphtho[2,1-m][1,4]dioxacyclopentadecin-14-carboxylicacid, 4-[[4-O-[3-O-(3-chloro-6-methoxy-2-methylbenzoyl)-2,6-dideoxy-b-D-arabino-hexopyranosyl]-2,6-dideoxy-b-D-arab
CHLOROTHRICIN
6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide,1,1-dioxide
Chlorosal
Chlorothiazid
chlorothiazide
Chlorthiazide
Chlortiazid
Chlorurit
Chlotride
Clotride
Diuresal
Diuril