(5'alpha,10alpha)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate (1:1)

Basic Information

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CAS Number

24730-10-7

Molecular Formula

C36H45N5O8S

Molecular Weight

709.82 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Boiling Point

899.3 °C at 760 mmHg

Flash Point

497.7 °C

Solubility

H2O: 10 mg/mL

SMILES

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CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O

InChI

InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1

InChIKey

SPXACGZWWVIDGR-SPZWACKZSA-N

LogP

2.0644000000000013

Topological Polar Surface Area

192.80999999999997 Å²

Hydrogen Bond Donor/Acceptor

5 / 14

Complexity

1300

Safety Information

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Hazard Class

Class 6.1(b) Class 6.1(b)

Synonyms & References

English

Ergocristine, dihydro-, methanesulfonate
5'alpha-Benzyl-9,10alpha-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate
9,10-dihydroergocristine mesilate
oxamide methanesulfonate
BDBM30706
EU-0100409
DIHYDROERGOCRISTINE MESILATE [MART.]
(6aR, 9R, 10aR)-N-[(1S, 2S, 4R, 7S)-7-benzyl-2-hydroxy-5, 8-dioxo-4-propan-2-yl-3-oxa-6, 9-diazatricyclo[7.3.0.02, 6]dodecan-4-yl]-7-methyl-6, 6a, 8, 9, 10, 10a-hexahydro-4H-indolo[4, 3-fg]quinoline-9-carboxamide;methanesulfonic acid
Ergotamane-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'-alpha,10-alpha)-, monomethanesulfonate (salt)
Dihydroergocristinmesilat [German]
HB1611
CHEMBL1255837
DTXSID20872322
CS-0020631
F82103
MS-31188
D07833
Dihydroergocristine Monomesylate
NCGC00025380-03
HMS2096B06
Dihydroergocristine (mesylate)
SMR000058240
Q27114325
CHEBI:31490
Prestwick_745
C35H41N5O5.CH3SO3H
24730-10-7
9,10-dihydroergocristine mesylate
Opera_ID_1422
EINECS 246-434-6
DS7CL18UAM

MDL Number

MFCD00153792

FAQ

What regulatory guidelines apply to (5'alpha,10alpha)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate (1:1) (CAS: 24730-10-7)?

The compound (5'alpha,10alpha)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate (1:1) (CAS: 24730-10-7) is subject to various regulatory guidelines, including GHS classification, REACH regulations, and FDA/EPA requirements. It is important to consult the latest regulatory documents and guidelines for specific handling, storage, and disposal procedures.

Are there alternatives to (5'alpha,10alpha)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate (1:1) (CAS: 24730-10-7) in synthesis?

While (5'alpha,10alpha)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate (1:1) (CAS: 24730-10-7) is a specific compound, alternative reagents such as related ergot alkaloids and their derivatives can be used in synthesis. Isomers and analogs may also serve as viable alternatives, depending on the specific application.

What is the market or research trend for (5'alpha,10alpha)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate (1:1) (CAS: 24730-10-7)?

The market and research trends for (5'alpha,10alpha)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate (1:1) (CAS: 24730-10-7) are driven by its potential applications in pharmaceuticals and research. As research progresses, there is a growing interest in the development of new therapeutic agents, and this compound may see increased demand in specific niche markets.

How should waste containing (5'alpha,10alpha)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate (1:1) (CAS: 24730-10-7) be handled?

Waste containing (5'alpha,10alpha)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate (1:1) (CAS: 24730-10-7) should be collected in appropriate containers and stored separately until disposal. Proper incineration or professional waste disposal methods should be employed, following environmental protection guidelines to ensure safe and effective disposal of the waste.