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| Name |
Acetylkidamycin |
EINECS | N/A |
| CAS No. | 39293-24-8 | Density | 1.3g/cm3 |
| PSA | 180.58000 | LogP | 5.99890 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C46H58N2O13 | Boiling Point | 838.6°Cat760mmHg |
| Molecular Weight | 847.06 | Flash Point | 460.9°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Acetylkidamycin; |
Acetylkidamycin Chemical Properties
Molecule structure of Acetylkidamycin (CAS NO.39293-24-8):
IUPAC Name: [(2S,3S,4S,6R)-6-[(12R)-12-Acetyloxy-8-[(2R,4R,5S,6R)-5-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]-2-[(E)-but-2-en-2-yl]-11-hydroxy-12-methoxy-5-methyl-4,7-dioxonaphtho[3,2-h]chromen-10-yl]-4-(dimethylamino)-2,4-dimethyloxan-3-yl] acetate
Molecular Weight: 846.95832 g/mol
Molecular Formula: C46H58N2O13
Density: 1.3 g/cm3
Boiling Point: 838.6 °C at 760 mmHg
Flash Point: 460.9 °C
Index of Refraction: 1.602
Molar Refractivity: 221.97 cm3
Molar Volume: 646.7 cm3
Polarizability: 87.99×10-24 cm3
Surface Tension: 58.8 dyne/cm
Enthalpy of Vaporization: 126.04 kJ/mol
Vapour Pressure: 2.06E-29 mmHg at 25 °C
XLogP3-AA: 4.7
H-Bond Donor: 1
H-Bond Acceptor: 15
Rotatable Bond Count: 12
Tautomer Count: 3
Exact Mass: 846.39389
MonoIsotopic Mass: 846.39389
Topological Polar Surface Area: 177
Heavy Atom Count: 61
Complexity: 1780
Defined Atom StereoCenter Count: 9
Defined Bond StereoCenter Count: 1
Covalently-Bonded Unit Count: 1
Canonical SMILES: CC=C(C)C1=CC(=O)C2=C(C=C3C(=C2O1)C(C4=C(C3=O)C(=CC(=C4O)C5CC(C(C(O5)C)OC(=O)C)(C)N(C)C)C6CC(C(C(O6)C)OC(=O)C)N(C)C)(OC)OC(=O)C)C
Isomeric SMILES: C/C=C(\C)/C1=CC(=O)C2=C(C=C3C(=C2O1)[C@](C4=C(C3=O)C(=CC(=C4O)[C@H]5C[C@
]([C@@H]([C@@H](O5)C)OC(=O)C)(C)N(C)C)[C@H]6C[C@H]([C@@H]([C@H](O6)C)OC(=O)C)N(C)C)(OC)OC(=O)C)C
InChI: InChI=1S/C46H58N2O13/c1-15-21(2)33-19-32(52)36-22(3)16-30-38(43(36)60-33)46(55-14,61-27(8)51)39-37(40(30)53)28(34-18-31(47(10)11)42(23(4)56-34)58-25(6)49)17-29(41(39)54)35-20-45(9,48(12)13)44(24(5)57-35)59-26(7)50/h15-17,19,23-24,31,34-35,42,44,54H,18,20H2,1-14H3/b21-15+/t23-,24+,31-,34-,35-,42-,44-,45+,46+/m1/s1
InChIKey: XYJIEMFSVFBJNI-UYPDPXRBSA-N
Acetylkidamycin Toxicity Data With Reference
| 1. | oms-hmn:hla 1 mg/L | JANTAJ Journal of Antibiotics. 29 (1976),1334. | ||
| 2. | ipr-rat LD50:35 mg/kg | 85ERAY Antibiotics: Origin, Nature, and Properties. 2 (1978),1452. | ||
| 3. | ivn-rat LD50:140 mg/kg | 85ERAY Antibiotics: Origin, Nature, and Properties. 2 (1978),1452. | ||
| 4. | orl-mus LD50:600 mg/kg | 85ERAY Antibiotics: Origin, Nature, and Properties. 2 (1978),1452. | ||
| 5. | ipr-mus LD50:50 mg/kg | 85ERAY Antibiotics: Origin, Nature, and Properties. 2 (1978),1452. | ||
| 6. | ivn-mus LD50:200 mg/kg | 85ERAY Antibiotics: Origin, Nature, and Properties. 2 (1978),1452. | ||
| 7. | ivn-rbt LD50:25 mg/kg | 85ERAY Antibiotics: Origin, Nature, and Properties. 2 (1978),1452. |
Acetylkidamycin Safety Profile
Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
Acetylkidamycin Specification
Acetylkidamycin (CAS NO.39293-24-8) is also named as KIDAMYCIN, ACETYL- ; NSC 143093 ; 4H-Anthra(1,2-b)pyran-4,7(12H)-dione, 12-(acetyloxy)-8-(4-O-acetyl-2,3,6-trideoxy-3-(dimethylamino)-beta-D-arabino-hexopyranosyl)-10-(4-O-acetyl-2,3,6-trideoxy-3-(dimethylamino)-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-11-hydroxy-12-methoxy-5-methyl-2-(1-methyl-1-propenyl)-, (R-(E))- . Acetylkidamycin (CAS NO.39293-24-8) is moderate toxic. It is flammable. It will produce toxic nitrogen oxide fumes by heat. So the storage environment should be ventilate, low-temperature and dry.
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