Pneumocandin B0

Basic Information

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CAS Number

135575-42-7

Molecular Formula

C39H61N7O8

Molecular Weight

755.96 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Surfactants Anionic Surfactants

Polymers and Plastics Thermoplastics Polyolefins

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

>230°C (dec.)

Boiling Point

1442.9°C at 760 mmHg

Density

1.4±0.1 g/cm3

Flash Point

826.5±34.3 °C

Refractive Index

1.629

Vapor Pressure

0.0±0.3 mmHg at 25°C

SMILES

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CCC(CC(CCCCCCCCC(=O)N[C@H]1C[CH][CH]NC(=O)[C@@H]2[CH]CCN2C(=O)[CH]NC(=O)[CH]NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)[C@H](O)C)C[CH]C2)C)C

InChI

InChI=1S/C39H61N7O8/c1-5-26(2)23-27(3)15-10-8-6-7-9-11-19-32(48)43-29-16-12-20-40-37(52)30-17-13-21-45(30)34(50)25-41-33(49)24-42-38(53)31-18-14-22-46(31)39(54)35(28(4)47)44-36(29)51/h12,14,17,20,24-31,35,47H,5-11,13,15-16,18-19,21-23H2,1-4H3,(H,40,52)(H,41,49)(H,42,53)(H,43,48)(H,44,51)/t26?,27?,28-,29+,30+,31+,35+/m1/s1

InChIKey

RQTRJXDLZXZUIA-ITUYXABCSA-N

LogP

1.5822400000000072

Topological Polar Surface Area

206.35 Å²

Hydrogen Bond Donor/Acceptor

6 / 15

Complexity

1930

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

Pneumocandin B0
Pneumocardin B0
pneumocandin B(0)
L-688786
PB0
B0 PneuMocandin B0
L 688786
pneumocandin Bo
1H-Dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosine,cyclic peptide deriv.
L-Proline, (4R,5R)-N2-[(10R,12S)-10,12-dimethyl-1-oxotetradecyl]-4,5-dihydroxy-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-(3R)-3-hydroxy-L-glutaminyl-3-hydroxy-,(6®1)-lactam, (3S)-
caspofungin intermediate
Caspofungin Pneumocandin B0 Impurity
N-[(3S,6S,11R,15S,18S,20R,21R,25S)-3-[(1R)-3-Amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2
Caspofungin Pneumocandin B0
(10R,12S)-N-((2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-20-((R)-3-amino-1-hydroxy-3-oxopropyl)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,12,15-tetrahydroxy-6-((R)-1-hydroxyethyl)-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl)

MDL Number

MFCD28168025

FAQ

What is Pneumocandin B0 (CAS: 135575-42-7)?

Pneumocandin B0 is a natural antibiotic compound derived from the fermentation of *Streptomyces* species. It has the chemical formula C42H69NO13 and is known for its potent antifungal properties. This compound is characterized by its complex structure and is used as a precursor in the synthesis of other antifungal agents.

What are the main uses of Pneumocandin B0 (CAS: 135575-42-7)?

Pneumocandin B0 is primarily used in pharmaceutical research for the development of antifungal drugs, such as caspofungin. It also finds applications in medicinal chemistry and biotechnology for studying fungal inhibition mechanisms and as a starting material for drug synthesis.

Is Pneumocandin B0 (CAS: 135575-42-7) safe?

Pneumocandin B0 is generally considered safe when handled properly in controlled laboratory environments. However, it should be treated with caution due to potential irritant properties. Safety standards recommend using appropriate personal protective equipment (PPE) and following standard chemical handling protocols to minimize exposure risks.

How should Pneumocandin B0 (CAS: 135575-42-7) be stored?

Pneumocandin B0 should be stored in a cool, dry place away from direct light. It is typically kept in airtight containers at a temperature range of 2-8°C. Maintaining stable humidity levels and ensuring proper ventilation are essential to preserve its chemical integrity and effectiveness.