N-[(10S)-14-[(2-aminoethyl)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: 182297
• Molecular Formular: C23H29N3O5
• Molecular Mass: 427.49346
• Monoisotopic Mass: 427.21072104
• SMILES: c12c(cc(=O)c(cc2)NCCN)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: NCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C23H29N3O5/c1-13(27)26-17-7-5-14-11-20(29-2)22(30-3)23(31-4)21(14)15-6-8-18(25-10-9-24)19(28)12-16(15)17/h6,8,11-12,17H,5,7,9-10,24H2,1-4H3,(H,25,28)(H,26,27)/t17-/m0/s1
• InChIKey: BANVSFVHMXJHDU-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[(2-aminoethyl)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-[(2-aminoethyl)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: 164238207
• PubChem CID: 6353700

CALCULATED PROPERTIES

• Acid pKa: 15.206908
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.562286
• LogD (pH = 7.4): -1.2628351
• Log P: 0.34757686
• Molar Refractivity: 121.0063 cm^3
• Polarizability: 45.510525 Å^3
• Polar Surface Area: 111.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds