(2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14(28),15(19),20(27),21(26),22,24-nonaene-16,18-dione

• ChemBase ID: 176055
• Molecular Formular: C28H24N4O4
• Molecular Mass: 480.51456
• Monoisotopic Mass: 480.17975527
• SMILES: c12c3c4c(c5c1n(c1c5cccc1)[C@H]1C[C@H]([C@H]([C@@](n2c2c3cccc2)(O1)C)OC)NC)c(=O)[nH]c4=O
• Canonical SMILES: CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3c(=O)[nH]c1=O
• InChI: InChI=1S/C28H24N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,29H,12H2,1-3H3,(H,30,33,34)/t15-,18?,25-,28+/m1/s1
• InChIKey: POTTVLREWUNNRO-QCHPRIOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^2,^6.0^7,^2^8.0^8,^1^3.0^1^5,^1^9.0^2^0,^2^7.0^2^1,^2^6]nonacosa-8,10,12,14(28),15(19),20(27),21(26),22,24-nonaene-16,18-dione
• IUPAC Traditional name: (2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^2,^6.0^7,^2^8.0^8,^1^3.0^1^5,^1^9.0^2^0,^2^7.0^2^1,^2^6]nonacosa-8,10,12,14(28),15(19),20(27),21(26),22,24-nonaene-16,18-dione
• Synonyms: (9S,10R,11R,13R)-10,11,12,13-Tetrahydro-10-methoxy-9-methyl-11-(methylamino)- 9,13-epoxy-1H,9H-diindolo[1,2,3-gh:3',2',1'-lm]pyrrolo[3,4-j][1,7]benzodiazonine-1,3(2H)-dione; 7-Oxostaurosporine; BMY 41950; RK 1409; 7-Oxo Staurosporine

Database IDs

• CAS Number: 125035-83-8
• PubChem SID: 164231965
• PubChem CID: 10906957

CALCULATED PROPERTIES

• Acid pKa: 8.018552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.698853
• LogD (pH = 7.4): 1.7492881
• Log P: 2.331124
• Molar Refractivity: 133.0992 cm^3
• Polarizability: 55.792274 Å^3
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O862500

A metabolite of Staurosporine (S685000).

REFERENCES

• Inagaki, M., et al.: J. Biol Chem, 263, 5970 (1988)
• Cui, C., et al.: J. Antibiot., 49, 216 (1988)