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6-O-diacetylhomoharringtonine structure

6-O-diacetylhomoharringtonine structure

6-O-diacetylhomoharringtonine

Iupac Name：4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine

CAS No.：1062159-35-6

Molecular Weight：494.5908

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1. Names and Identifiers

1.1 Name: 6-O-diacetylhomoharringtonine
1.2 Synonyms: Butanedioic acid, 2-[4-(acetyloxy)-4-methylpentyl]-2-hydroxy-, 1-[(1S,3aR,14bS)-1,5,6,8,9,14b-hexahydro-2-methoxy-4H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepin-1-yl] 4-methyl ester, (2R)-

1.3 CAS No.: 1062159-35-6

1.4 CID: 25229526

1.5 Inchi: InChI=1S/C28H30N8O/c1-2-20(17-29-8-1)19-34-10-6-23(7-11-34)36-28-24(18-31-36)27(35-12-14-37-15-13-35)32-26(33-28)22-3-4-25-21(16-22)5-9-30-25/h1-5,8-9,16-18,23,30H,6-7,10-15,19H2

1.6 InChkey: FPEIJQLXFHKLJV-UHFFFAOYSA-N

1.7 Canonical Smiles: C1CN(CCC1N2C3=C(C=N2)C(=NC(=N3)C4=CC5=C(C=C4)NC=C5)N6CCOCC6)CC7=CN=CC=C7

1.8 Isomers Smiles: C1CN(CCC1N2C3=C(C=N2)C(=NC(=N3)C4=CC5=C(C=C4)NC=C5)N6CCOCC6)CC7=CN=CC=C7

2. Properties

3.1 Precise Quality: 494.25400

3.1 PSA: 87.99000

3.1 logP: 4.04620

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data

Molecular Weight：494.5908g/mol
Molecular Formula：
Compound Is Canonicalized：True
XLogP3-AA：3
Exact Mass：494.25425761
Monoisotopic Mass：494.25425761
Complexity：744
Rotatable Bond Count：5
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：7
Topological Polar Surface Area：88
Heavy Atom Count：37
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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Directory

1. Names and Identifiers

1.7 Canonical Smiles

1.8 Isomers Smiles

2. Properties

3.1 Precise Quality

5.Computational chemical data

6.Recommended Suppliers