N-[(10S)-14-[(6-aminohexyl)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: 183807
• Molecular Formular: C27H37N3O5
• Molecular Mass: 483.59978
• Monoisotopic Mass: 483.2733213
• SMILES: c12c(cc(=O)c(cc2)NCCCCCCN)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: NCCCCCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C27H37N3O5/c1-17(31)30-21-11-9-18-15-24(33-2)26(34-3)27(35-4)25(18)19-10-12-22(23(32)16-20(19)21)29-14-8-6-5-7-13-28/h10,12,15-16,21H,5-9,11,13-14,28H2,1-4H3,(H,29,32)(H,30,31)/t21-/m0/s1
• InChIKey: GGNXVSHOCVUJNW-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[(6-aminohexyl)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-[(6-aminohexyl)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: 164239717
• PubChem CID: 6351999

CALCULATED PROPERTIES

• Acid pKa: 15.173965
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2195568
• LogD (pH = 7.4): -0.65487343
• Log P: 1.8140366
• Molar Refractivity: 139.7183 cm^3
• Polarizability: 52.866776 Å^3
• Polar Surface Area: 111.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds