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Molecule
Lestaurtinib
CAS: 111358-88-4 · C26H21N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111358-88-4
- Molecular Formula
- C26H21N3O4
- Molecular Mass
- 439.47 g/mol
Identifiers
CAS Registry Number
111358-88-4
SMILES
C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CN=C4O
InChI Key
UIARLYUEJFELEN-LROUJFHJSA-N
InChI
InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
Names and Synonyms
- Lestaurtinib Common Name
- 9,12-Epoxy-1H-diindolo[1,2,3-fg:3′,2′,1′-kl]pyrrolo[3,4-i][1,6]benzodiazocin-1-one, 2,3,9,10,11,12-hexahydro-10-hydroxy-10-(hydroxymethyl)-9-methyl-, (9S,10S,12R)- Synonym
- 9,12-Epoxy-1H-diindolo[1,2,3-fg:3′,2′,1′-kl]pyrrolo[3,4-i][1,6]benzodiazocin-1-one, 2,3,9,10,11,12-hexahydro-10-hydroxy-10-(hydroxymethyl)-9-methyl-, [9S-(9α,10β,12α)]- Synonym
- (9S,10S,12R)-2,3,9,10,11,12-Hexahydro-10-hydroxy-10-(hydroxymethyl)-9-methyl-9,12-epoxy-1H-diindolo[1,2,3-fg:3′,2′,1′-kl]pyrrolo[3,4-i][1,6]benzodiazocin-1-one Synonym
- KT 5555 Synonym
- CEP 701 Synonym
- SP 924 Synonym
- A 154475.0 Synonym
- Lestaurtinib Synonym
- NSC 621867 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 439.47 g/mol | CAS Common Chemistry |
| 439.47100000000023 g/mol | RDKit | |
| 439.471 g/mol | RDKit | |
| Canonical SMILES | O=C1NCC=2C1=C3C4=CC=CC=C4N5C3=C6C2C=7C=CC=CC7N6C8(OC5CC8(O)CO)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UIARLYUEJFELEN-LROUJFHJSA-N | CAS Common Chemistry |
| Name | Lestaurtinib | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 92.14 Ų | RDKit |
| LogP | 4.0492000000000035 | RDKit |
| 4.0492 | RDKit | |
| Molar Refractivity | 125.73840000000004 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2692 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 439.15320615200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 439.47 g/mol. Edit any field — others recompute live.
