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
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. |
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
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) .
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