N-[(10S)-14-[(5-hydroxypentyl)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: 210450
• Molecular Formular: C26H34N2O6
• Molecular Mass: 470.55796
• Monoisotopic Mass: 470.24168682
• SMILES: c12c(cc(=O)c(cc2)NCCCCCO)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: OCCCCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C26H34N2O6/c1-16(30)28-20-10-8-17-14-23(32-2)25(33-3)26(34-4)24(17)18-9-11-21(22(31)15-19(18)20)27-12-6-5-7-13-29/h9,11,14-15,20,29H,5-8,10,12-13H2,1-4H3,(H,27,31)(H,28,30)/t20-/m0/s1
• InChIKey: OHLSNMOIBNOXKK-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[(5-hydroxypentyl)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-[(5-hydroxypentyl)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: 164266360
• PubChem CID: 6574635

CALCULATED PROPERTIES

• Acid pKa: 15.173963
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.4614947
• LogD (pH = 7.4): 1.4761595
• Log P: 1.4763497
• Molar Refractivity: 133.4598 cm^3
• Polarizability: 50.132732 Å^3
• Polar Surface Area: 106.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds