4-[(1S,2S,15S)-2,15-dimethyl-5-[(4-methylpiperazin-1-yl)imino]tetracyclo[8.7.0.02,7.011,15]heptadeca-11,13-dien-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 200571
• Molecular Formular: C28H39N3O2
• Molecular Mass: 449.62816
• Monoisotopic Mass: 449.3042275
• SMILES: [C@@]12(C(=CC=C1C1=CC(=O)OC1)C1[C@@H]([C@@]3(C(CC(=NN4CCN(CC4)C)CC3)CC1)C)CC2)C
• Canonical SMILES: CN1CCN(CC1)N=C1CC[C@]2(C(C1)CCC1[C@@H]2CC[C@]2(C1=CC=C2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C28H39N3O2/c1-27-10-8-21(29-31-14-12-30(3)13-15-31)17-20(27)4-5-22-24-7-6-23(19-16-26(32)33-18-19)28(24,2)11-9-25(22)27/h6-7,16,20,22,25H,4-5,8-15,17-18H2,1-3H3/t20?,22?,25-,27-,28+/m0/s1
• InChIKey: ODDWMTINKZQETM-WKHHKYIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2S,15S)-2,15-dimethyl-5-[(4-methylpiperazin-1-yl)imino]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-11,13-dien-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(1S,2S,15S)-2,15-dimethyl-5-[(4-methylpiperazin-1-yl)imino]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-11,13-dien-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164256481
• PubChem CID: 71753168

CALCULATED PROPERTIES

• Acid pKa: 7.0058713
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3764244
• LogD (pH = 7.4): 2.5857098
• Log P: 2.5344417
• Molar Refractivity: 134.062 cm^3
• Polarizability: 51.654324 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds