N-[(10S)-14-{[(4-fluorophenyl)methyl]amino}-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase ID: 180569
• Molecular Formular: C28H29FN2O5
• Molecular Mass: 492.5386632
• Monoisotopic Mass: 492.20605026
• SMILES: c12c(cc(=O)c(cc2)NCc2ccc(F)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCc2ccc(cc2)F)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C28H29FN2O5/c1-16(32)31-22-11-7-18-13-25(34-2)27(35-3)28(36-4)26(18)20-10-12-23(24(33)14-21(20)22)30-15-17-5-8-19(29)9-6-17/h5-6,8-10,12-14,22H,7,11,15H2,1-4H3,(H,30,33)(H,31,32)/t22-/m0/s1
• InChIKey: MQJBZTDPGPVHQF-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-{[(4-fluorophenyl)methyl]amino}-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC Traditional name: N-[(10S)-14-{[(4-fluorophenyl)methyl]amino}-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

Database IDs

• PubChem SID: 164236479
• PubChem CID: 6567852

CALCULATED PROPERTIES

• Acid pKa: 15.046042
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.0102723
• LogD (pH = 7.4): 3.0117173
• Log P: 3.0117357
• Molar Refractivity: 137.8855 cm^3
• Polarizability: 51.395355 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers 12:1
• Classification: Rare Derivatives of Natural Compounds