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CAS No.: 67656-30-8
Name: 4-Ethyl-4,10-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
Article Data: 10
Molecular Structure:
Molecular Structure of 67656-30-8 (4-Ethyl-4,10-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione)
Formula: C20H16N2O5
Molecular Weight: 364.357
Synonyms: 1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione,4-ethyl-4,10-dihydroxy-, (S)-;9-Hydroxycamptothecine;
EINECS: 683-243-0
Density: 1.57 g/cm3
Melting Point: 224 °C
Boiling Point: 875.3 °C at 760 mmHg
Flash Point: 483.2 °C
PSA: 101.65000
LogP: 1.78520
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Chemistry

Molecule structure of 9-Hydroxycamptothecin (CAS NO.67656-30-8):

Molecular Weight: 364.35144 g/mol
Molecular Formula: C20H16N2O5 
Density: 1.57 g/cm3 
Boiling Point: 875.3 °C at 760 mmHg 
Flash Point: 483.2 °C
Index of Refraction: 1.743
Molar Refractivity: 93.47 cm3
Molar Volume: 231 cm3
Surface Tension: 78.2 dyne/cm
Enthalpy of Vaporization: 144.53 kJ/mol
XLogP3-AA: -0.2
H-Bond Donor: 2
H-Bond Acceptor: 6
Rotatable Bond Count: 1
Tautomer Count: 3
Exact Mass: 364.105922
MonoIsotopic Mass: 364.105922
Topological Polar Surface Area: 95.9
Heavy Atom Count: 27 
Canonical SMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)NC5=CC=CC(=O)C5=C4)O
Isomeric SMILES: CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)NC5=CC=CC(=O)C5=C4)O
InChI: InChI=1S/C20H16N2O5/c1-2-20(26)13-7-15-17-10(6-11-14(21-17)4-3-5-16(11)23)8-22(15)18(24)12(13)9-27-19(20)25/h3-7,21,26H,2,8-9H2,1H3/t20-/m0/s1
InChIKey: ZNTSSYJZVXCQGE-FQEVSTJZSA-N
Classification Code of 9-Hydroxycamptothecin (CAS NO.67656-30-8): Antineoplastic Agents; Antineoplastic agents, phytogenic

Specification

 9-Hydroxycamptothecin (CAS NO.67656-30-8) is also named as (4S)-4-Ethyl-4,10-dihydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione ; 9-Hydroxycamptothecin ; 9-Hydroxycamptothecine ; 1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4,10-dihydroxy-, (S)- .