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Product Overview

Product Code

TRC-D465750

CAS Number

198706-35-3

Product Format

Neat

Molecular Formula

C56H84N8O16S

Molecular Weight

1157.38

Product Categories

TRC, Other antifungals

Documentation

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Product Information

Chemical Data

Analyte Name

1-[(4R,5R)-N2-(10,12-Dimethyl-1-oxotetradecyl)-4-hydroxy-5-(phenylthio)-L-ornithine]-pneumocandin B0

CAS Number

198706-35-3

Molecular Formula

C56H84N8O16S

Molecular Weight

1157.38

Accurate Mass

1156.5726

SMILES

CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@H](NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c4ccc(O)cc4)[C@H](O)CC(=O)N)Sc5ccccc5

InChI

InChI=1S/C56H84N8O16S/c1-5-30(2)25-31(3)15-11-8-6-7-9-14-18-43(72)58-37-27-41(70)54(81-36-16-12-10-13-17-36)62-53(78)47-39(68)23-24-63(47)56(80)45(40(69)28-42(57)71)60-52(77)46(49(74)48(73)33-19-21-34(66)22-20-33)61-51(76)38-26-35(67)29-64(38)55(79)44(32(4)65)59-50(37)75/h10,12-13,16-17,19-22,30-32,35,37-41,44-49,54,65-70,73-74H,5-9,11,14-15,18,23-29H2,1-4H3,(H2,57,71)(H,58,72)(H,59,75)(H,60,77)(H,61,76)(H,62,78)/t30?,31?,32-,35-,37+,38+,39+,40-,41-,44+,45+,46+,47+,48+,49+,54-/m1/s1

Product Data

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

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1-[(4R,5R)-N2-(10,12-Dimethyl-1-oxotetradecyl)-4-hydroxy-5-(phenylthio)-L-ornithine]-pneumocandin B0

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