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

• ChemBase ID: 184941
• Molecular Formular: C27H35N3O7
• Molecular Mass: 513.5827
• Monoisotopic Mass: 513.24750048
• SMILES: c12c(cc(=O)c(cc2)NCCCCC(C(=O)O)N)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCCCC(C(=O)O)N)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C27H35N3O7/c1-15(31)30-20-10-8-16-13-23(35-2)25(36-3)26(37-4)24(16)17-9-11-21(22(32)14-18(17)20)29-12-6-5-7-19(28)27(33)34/h9,11,13-14,19-20H,5-8,10,12,28H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/t19?,20-/m0/s1
• InChIKey: CCCBOTUEAVHMND-ANYOKISRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240851
• PubChem CID: 16396134

CALCULATED PROPERTIES

• H Donor: 4
• LogD (pH = 5.5): -1.2368602
• LogD (pH = 7.4): -1.2078913
• Log P: -1.2056639
• Molar Refractivity: 140.9472 cm^3
• Polarizability: 53.42072 Å^3
• Polar Surface Area: 149.21 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• Acid pKa: 1.842424
• H Acceptors: 9

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds