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Vincaleukoblastine,3-(aminocarbonyl)-O4-deacetyl-3-de(methoxycarbonyl)-(CAS No. 53643-48-4)

Vincaleukoblastine,3-(aminocarbonyl)-O4-deacetyl-3-de(methoxycarbonyl)- C43H55N5O7 (cas 53643-48-4) Molecular Structure

53643-48-4 Structure

Identification and Related Records

【Name】
Vincaleukoblastine,3-(aminocarbonyl)-O4-deacetyl-3-de(methoxycarbonyl)-
【CAS Registry number】
53643-48-4
【Synonyms】
1H-Indolizino[8,1-cd]carbazole,vincaleukoblastine deriv.
2H-3,7-Methanoazacycloundecino[5,4-b]indole,vincaleukoblastine deriv.
Compound 112531
Vindesine
【EINECS(EC#)】
258-682-2
【Molecular Formula】
C43H55 N5 O7 (Products with the same molecular formula)
【Molecular Weight】
754.03
【Inchi】
InChI=1/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,27,34-36,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,27?,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1
【Canonical SMILES】
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O
【Isomers smiles】
CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@
]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)N)O)O)CC)OC)C(=O)
OC)O
【MOL File】
53643-48-4.mol

Chemical and Physical Properties

【Density】
1.41g/cm3
【Melting Point】
230-232 deg C
【Boiling Point】
°Cat760mmHg
【Refractive Index】
1.707
【Flash Point】
°C
【Color/Form】
Crystal from ethanol-methanol
【Spectral properties】
UV max (methanol): 214, 266, 288, 296 nm
Optical rotation: +39.4 deg (c = 1.0 in methanol)
【Computed Properties】
Molecular Weight:753.9261 [g/mol]
Molecular Formula:C43H55N5O7
XLogP3:2.7
H-Bond Donor:5
H-Bond Acceptor:10
Rotatable Bond Count:7
Tautomer Count:2
Exact Mass:753.410149
MonoIsotopic Mass:753.410149
Topological Polar Surface Area:165
Heavy Atom Count:55
Formal Charge:0
Complexity:1570
Isotope Atom Count:0
Defined Atom Stereocenter Count:9
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1

Safety and Handling

【Safety Statements 】
Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
【HazardClass】
6.1(a)
【Safety】

Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
Safety information of 3-(Aminocarbonyl)-O4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine (53643-48-4):
RIDADR  1544
HazardClass  6.1(a)
PackingGroup  II

【PackingGroup 】
II
【Transport】
1544
【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Agents obtained from higher plants that have demonstrable cytostatic or antineoplastic activity.
- Agents that interact with TUBULIN to inhibit or promote polymerization of MICROTUBULES.
【Therapeutic Uses】
Vindesine is indicated for the treatment of acute lymphocytic leukemia of childhood that is resistant to vincristine. /Included in US product labeling/
Vindesine is indicated for the treatment of non?oat cell lung cancer. /Included in US product labeling/

Supplier Location

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