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| CAS No.: | 3148-09-2 |
|---|---|
| Name: | MUCONOMYCIN A |
| Molecular Structure: | |
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| Formula: | C27H34 O9 |
| Molecular Weight: | 502.562 |
| Synonyms: | Spiro[16,18-methano-1H,3H,23H-[1,6,12]trioxacyclooctadecino[3,4-d][1]benzopyran-17(18H),2'-oxirane],verrucarin A deriv.; (4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4,5,6,7,16,16a,19a,22-Octahydro-4-hydroxy-5,16a,21-trimethylspiro[16,18-methano-1H,3H,23H-[1,6,12]trioxacyclooctadecino[3,4-d][1]benzopyran-17(18H),2'-oxirane]-3,9,14-trione;Muconomycin; Muconomycin A; NSC 126728; NSC 200736; Spiro[16,18-methano-1H,3H,23H-[1,6,12]trioxacyclooctadecino[3,4-d][1]benzopyran-17(18H),2'-oxirane]-3,9,14-trione,4,5,6,7,16,16a,19a,22-octahydro-4-hydroxy-5,16a,21-trimethyl-,(4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-; Verrucarine A |
| Density: | 1.32g/cm3 |
| Melting Point: | >360° (dec) |
| Boiling Point: | 747.4°Cat760mmHg |
| Flash Point: | 250.2°C |
| Hazard Symbols: |
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| Risk Codes: | 26/27/28 |
| Safety: | A poison by intravenous and intraperitoneal routes. Mutation data reported. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. |
| PSA: | 120.89000 |
| LogP: | 1.78050 |
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Chemistry
Molecule structure of Muconomycin A (CAS NO.3148-09-2) :
Molecular Weight: 502.55346 g/mol
Molecular Formula:C27H34O9
Density: 1.32 g/cm3
Boiling Point: 747.4 °C at 760 mmHg
Flash Point: 250.2 °C
Index of Refraction: 1.584
Molar Refractivity: 126.86 cm3
Molar Volume: 378.8 cm3
Polarizability: 50.29810-24 cm3
Surface Tension: 55.9 dyne/cm
Enthalpy of Vaporization: 124.34 kJ/mol
Vapour Pressure: 8.74E-26 mmHg at 25 °C
Storage Temp.: −20 °C
XLogP3-AA: 2.4
H-Bond Donor: 1
H-Bond Acceptor: 9
Exact Mass: 502.220283
MonoIsotopic Mass: 502.220283
Topological Polar Surface Area: 121
Heavy Atom Count: 36
Complexity: 1030
Defined Atom StereoCenter Count: 8
Defined Bond StereoCenter Count: 2
Covalently-Bonded Unit Count: 1
Canonical SMILES: CC1CCOC(=O)C=CC=CC(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O)C1O)C)CO4
Isomeric SMILES: C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4
InChI: InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1
InChIKey of Muconomycin A (CAS NO.3148-09-2) : NLUGUZJQJYVUHS-IDXDZYHTSA-N
Toxicity Data With Reference
| 1. | skn-gpg 402 ng MLD | FAATDF Fundamental and Applied Toxicology. 4 (2, Pt 2)(1984),S124. | ||
| 2. | dni-mus:lym 1 nmol/L | PLMEAA Planta Medica. 34 (1978),231. | ||
| 3. | ivn-rat LD50:870 µg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 15 (1965),893. | ||
| 4. | ipr-mus LD50:500 µg/kg | TXAPA9 Toxicology and Applied Pharmacology. 15 (1969),262. | ||
| 5. | ivn-mus LD50:1500 µg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 15 (1965),893. | ||
| 6. | ivn-rbt LD50:540 µg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 15 (1965),893. |
Safety Profile
A poison by intravenous and intraperitoneal routes. Mutation data reported. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes: 
T+
Risk Statements: 26/27/28
R26/27/28: Very toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 22-36/37/39-45
S22: Do not breathe dust.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 2811 6.1/PG 1
WGK Germany: 3
RTECS: WH1314900
HazardClass: 6.1(a)
PackingGroup: I
Specification
Muconomycin A (CAS NO.3148-09-2) is also called 379Y ; AI3-29707 ; Antibiotic 379Y ; NSC 126728 ; NSC 200736 ; VER A ; Verrucarin A ; Spiro(16,18-methano-1H,3H,23H-(1,6,12)trioxacyclooctadecino(3,4-d)(1)benzopyran-17(18H),2'-oxirane)-3,9,14-trione, 4,5,6,7,16,16a,19a,22-octahydro-4-hydroxy-5,16a,21-trimethyl-, stereoisomer ; Verrucarin A (8CI)(9CI) .