(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(13),14,19,21(26),27-pentaen-16-one

• ChemBase ID: 175780
• Molecular Formular: C28H34N4O3
• Molecular Mass: 474.59456
• Monoisotopic Mass: 474.26309097
• SMILES: c12c3c4c(c5c1n(c1c5CCCC1)[C@H]1C[C@H]([C@H]([C@@](n2c2c3CCCC2)(O1)C)OC)NC)C(=O)NC4
• Canonical SMILES: CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3CCCCc3c3c1c1n2c2CCCCc2c1c1c3CNC1=O
• InChI: InChI=1S/C28H34N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h17,20,26,29H,4-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
• InChIKey: VJTABXDSZIOUGU-ZGQXJOJZSA-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(13),14,19,21(26),27-pentaen-16-one
• 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(13),14,19,21(26),27-pentaen-16-one
• Synonyms: (9S,10R,11R,13R)-2,3,4,5,6,7,10,11,12,13,15,16,17,18-Tetradecahydro-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]benzodiazonin-1-one; 1,1',2,2',3,3',4,4'-Octahydro Staurosporine

Database IDs

• CAS Number: 220038-18-6
• PubChem SID: 164231690
• PubChem CID: 71751281

CALCULATED PROPERTIES

• Acid pKa: 14.127923
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1848751
• LogD (pH = 7.4): 2.2420042
• Log P: 4.364613
• Molar Refractivity: 134.7441 cm^3
• Polarizability: 53.831184 Å^3
• Polar Surface Area: 69.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - O237010

Hydrogenated Staurosporine.