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(3S,6R,9S,12R,15S,18R)-3,9,15-Tri[(2S)-2-butanyl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone | CAS No. 2503-13-1

(3S,6R,9S,12R,15S,18R)-3,9,15-Tri[(2S)-2-butanyl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Basic Information

Chemical_Structure_Of
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CAS Number

2503-13-1

Molecular Formula

C36H63N3O9

Molecular Weight

681.91 g/mol

AD

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 Surfactants Anionic Surfactants
Polymers and Plastics Thermoplastics Polyolefins
Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Solubility

DMSO: soluble10mg/mL

SMILES

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CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)CC)C)C(C)C)C(C)CC)C)C(C)C

InChI

InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+/m0/s1

InChIKey

TWHBYJSVDCWICV-BHZTXFQCSA-N

LogP

4.322700000000005

Topological Polar Surface Area

139.83000000000004 Ų

Hydrogen Bond Donor/Acceptor

0 / 12

Complexity

1000

Safety Information

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Hazard Class

Class 6.1(a) Class 6.1(a)

Synonyms & References

English

  • CHEBI:64651
  • 59877B2B5T
  • UNII-59877B2B5T
  • (3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
  • BE162720
  • NS00094904
  • 2503-13-1
  • Enniatin A
  • AKOS040740780
  • Cyclo[(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl]
  • ENNIATIN A [MI]
  • Q27133362
  • (3S,6R,9S,12R,15S,18R)-3,9,15-tri[(2S)-butan-2-yl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
  • Isoleucine, N-(d-2-hydroxy-3-methylbutyryl)-N-methyl-, trimol. cyclic ester
  • Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl)
  • ENNIATIN A
  • Enniatin-A
  • 1,7,13-tr<wbr>
  • 3,9,15-tr<wbr>
  • Baccatin A
  • LogP

MDL Number

MFCD19442801

FAQ

What regulatory guidelines apply to (3S,6R,9S,12R,15S,18R)-3,9,15-Tri[(2S)-2-butanyl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CAS: 2503-13-1)?
This compound, CAS 2503-13-1, falls under the European Union’s REACH regulation, which requires manufacturers and importers to register substances of very high concern. It may also be subject to U.S. FDA and EPA regulations, particularly for any potential use in pharmaceuticals or environmental applications. Regulatory bodies may require specific classification and labeling according to the Globally Harmonized System (GHS) for hazardous chemicals.

Are there alternatives to (3S,6R,9S,12R,15S,18R)-3,9,15-Tri[(2S)-2-butanyl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CAS: 2503-13-1) in synthesis?
While direct alternatives may be limited, chemists often explore isomers or analogs, such as (3R,6S,9S,12R,15S,18R)-3,9,15-Tri[(2R)-2-butanyl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, which might offer similar functionalities. Additionally, alternative reagents like different esters or isocyanates can be considered depending on the specific synthetic needs.

What is the market or research trend for (3S,6R,9S,12R,15S,18R)-3,9,15-Tri[(2S)-2-butanyl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CAS: 2503-13-1)?
Research trends for this compound are currently focused on its applications in pharmaceuticals, particularly as a potential precursor in drug synthesis. Market trends indicate increasing demand, driven by advancements in medicinal chemistry and biotechnology. The compound’s unique structure makes it attractive for novel drug development and optimization of existing compounds.

How should waste containing (3S,6R,9S,12R,15S,18R)-3,9,15-Tri[(2S)-2-butanyl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CAS: 2503-13-1) be handled?
Waste containing this compound should be collected in a sealed, compatible container to prevent leaks and ensure safety. Incineration is a common method for disposal, provided it is conducted in an appropriately licensed facility. Environmental protection measures include ensuring that no hazardous material enters the soil or water systems. Additionally, professional waste disposal services that comply with local regulations should be utilized to handle such waste safely and effectively.

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CAS Number: 2503-13-1

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(3S,6R,9S,12R,15S,18R)-3,9,15-Tri[(2S)-2-butanyl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone — Jin Jinle (Hunan) Chemical Co., Ltd.

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(3S,6R,9S,12R,15S,18R)-3,9,15-Tri[(2S)-2-butanyl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone — ShangHaiMaiRuiErShengHua Technology Co Ltd

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(3S,6R,9S,12R,15S,18R)-3,9,15-Tri[(2S)-2-butanyl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone — Shanghai Jixiang Biotechnology Co., Ltd.

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(3S,6R,9S,12R,15S,18R)-3,9,15-Tri[(2S)-2-butanyl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone — Shanghai Yuyeh Biotechnology Co., Ltd.

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