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Gimatecan

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Name

Gimatecan

EINECS N/A
CAS No. 292618-32-7 Density 1.38 g/cm3
PSA 103.01000 LogP 3.22860
Solubility N/A Melting Point N/A
Formula C25H25N3O5 Boiling Point 780.616 °C at 760 mmHg
Molecular Weight 447.491 Flash Point 425.901 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 292618-32-7 (ST1481) Hazard Symbols N/A
Synonyms

(S)-Gimatecan;7-[(E)-t-Butyloxyiminomethyl]camptothecin;Gimatecan;

Article Data 2

Gimatecan Specification

The Gimatecan, with the CAS registry number 292618-32-7, is also known as ST1481 and (4S)-11-((E)-((1,1-Dimethylethoxy)imino)methyl)-4-ethyl-4-hydroxy-1,12-dihydro-14H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H)-dione. This chemical's molecular formula is C25H25N3O5 and molecular weight is 447.488. What's more, its systematic name is called (4S)-11-[(E)-(Tert-butoxyimino)methyl]-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione. Classification code of the Gimatecan is Antineoplastic. 

Physical properties about this chemical are:(1) ACD/LogP: 1.95; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3; (4) ACD/LogD (pH 7.4): 3; (5) ACD/BCF (pH 5.5): 214; (6) ACD/BCF (pH 7.4): 235; (7) ACD/KOC (pH 5.5): 1581; (8) ACD/KOC (pH 7.4): 1732; (9) #H bond acceptors: 8; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 5; (12) Polar Surface Area: 101.32 Å2; (13) Index of Refraction: 1.667; (14) Molar Refractivity: 120.741 cm3; (15) Molar Volume: 324.375 cm3; (16) Surface Tension: 52.78 dyne/cm; (17) Density: 1.38 g/cm3; (18) Flash Point: 425.901 °C; (19) Enthalpy of Vaporization: 119.147 kJ/mol; (20) Boiling Point: 780.616 °C at 760 mmHg; (21) Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)C=NOC(C)(C)C)O
(2) InChI: InChI=1S/C25H25N3O5/c1-5-25(31)18-10-20-21-16(12-28(20)22(29)17(18)13-
32-23(25)30)15(11-26-33-24(2,3)4)14-8-6-7-9-19(14)27-21/h6-11,31H,5,
12-13H2,1-4H3/b26-11+/t25-/m0/s1
(3) InChIKey: UIVFUQKYVFCEKJ-OPTOVBNMSA-N

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