(15S)-13-(prop-2-en-1-yl)-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase ID: 182737
• Molecular Formular: C25H25N3O4S
• Molecular Mass: 463.5487
• Monoisotopic Mass: 463.1565773
• SMILES: C1(=S)N2C(c3c(C[C@H]2C(=O)N1CC=C)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: C=CCN1C(=O)[C@H]2N(C1=S)C(c1cc(OC)c(c(c1)OC)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C25H25N3O4S/c1-5-10-27-24(29)18-13-16-15-8-6-7-9-17(15)26-21(16)22(28(18)25(27)33)14-11-19(30-2)23(32-4)20(12-14)31-3/h5-9,11-12,18,22,26H,1,10,13H2,2-4H3/t18-,22?/m0/s1
• InChIKey: XEBXJYUSOZNJQA-HXBUSHRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-(prop-2-en-1-yl)-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one
• IUPAC Traditional name: (15S)-13-(prop-2-en-1-yl)-12-sulfanylidene-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one

Database IDs

• PubChem SID: 164238647
• PubChem CID: 16395524

CALCULATED PROPERTIES

• Acid pKa: 14.866848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9245584
• LogD (pH = 7.4): 3.9245584
• Log P: 3.9245584
• Molar Refractivity: 130.297 cm^3
• Polarizability: 51.492188 Å^3
• Polar Surface Area: 67.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds