Basic information
- CAS
1403-36-7- Standard SMILES
CN1C(=O)[C@@]23C[C@]4(n5cc(C[C@]67SS[C@@](CO)(C(=O)N6C)N(C)C7=O)c6ccccc65)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3- InChIKey
ZRZWBWPDBOVIGQ-OKMJTBRXSA-N- Molecular formula
- C31H30N6O6S4
- Average molar mass
- 710.9 g/mol
- Monoisotopic mass
- 710.11096739
Overview
Chaetomin has been reported in Chaetomium cochliodes and Chaetomium globosum with data available.
Names & identifiers
- Preferred name
- 3,11a-Epidithio-11aH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione,2,3,5a,6,10b,11-hexahydro-3-(hydroxymethyl)-10b-[(1S,4R)-3-[[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl]-1H-indol-1-yl]-2-methyl-, (3S,5aR,10bS,11aS)-
- IUPAC
- (1S,3S,11R,14S)-14-(hydroxymethyl)-3-[3-[[(1R,4S)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
- English name
- CHAETOMIN
- Molecular formula
- C31H30N6O6S4
- Molecular weight
- 710.87
Names & synonyms
NSC289491SCHEMBL298337213,11a-Epidithio-11aH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione,2,3,5a,6,10b,11-hexahydro-3-(hydroxymethyl)-10b-[(1S,4R)-3-[[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl]-1H-indol-1-yl]-2-methyl-, (3S,5aR,10bS,11aS)-hydroxymethyl-[3-[[(1R,4S)-4-(hydroxymethyl)-6,8-dimethyl-5,7-dioxo-2,3-dithia-6,8-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-methyl-[?]dioneCHETOMINCS-1CTM19AHSF4SSFA2CMH16CRACC
Show more names
C4orf5UNQ576
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 240 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,460
Physicochemical properties
- Melting point
- 218 · 218-220℃ (chloroform )
- Density
- 1.78 · 1.78±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- DMSO: soluble
- form
- Off-white to fawn solid.
- pka
- 12.69 · 12.69±0.10(Predicted)
- color
- Off-white to fawn
- biological source
- mouse
- InChIKey
- ZRZWBWPDBOVIGQ-UHFFFAOYSA-N
- SMILES
- S1SC9(N(C(=O)C1(N(C9=O)C)CO)C)Cc2c3c([n](c2)C54C(N7C8(SSC(N(C8=O)C)(C7=O)CO)C5)Nc6c4cccc6)cccc3
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 CX6USX · BKU7CX6USX
- UNSPSC Code
- 41100000 · 41100000
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- Toxicity
- rat,LD50,oral,75mg/kg (75mg/kg),"CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 4(1), Pg. 174, 1980.
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P310
Chemistry & industry
Applications
UsesChetomin is an antibacterial agent and inhibitor of HIF.
Suppliers39 total
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
上海钰博生物科技有限公司021-60514606 18321282235 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
成都市久鼎化学技术有限公司18584079237 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
InvivoChem中国13549236410 · [email protected]
MedBio脉铂医药
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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