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

• ChemBase ID: 184797
• Molecular Formular: C23H28Cl2N2O5
• Molecular Mass: 483.38482
• Monoisotopic Mass: 482.13752737
• SMILES: c12c(cc(=O)c(cc2)NCCCl)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC.Cl
• Canonical SMILES: ClCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C.Cl
• InChI: InChI=1S/C23H27ClN2O5.ClH/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,5,7,9-10H2,1-4H3,(H,25,28)(H,26,27);1H/t17-;/m0./s1
• InChIKey: QYOIOICMFLITKI-LMOVPXPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[(2-chloroethyl)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 hydrochloride
• IUPAC Traditional name: N-[(10S)-14-[(2-chloroethyl)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 hydrochloride

Database IDs

• PubChem SID: 164240707
• PubChem CID: 52993396

CALCULATED PROPERTIES

• Acid pKa: 14.695138
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8082792
• LogD (pH = 7.4): 1.8090408
• Log P: 1.8090506
• Molar Refractivity: 122.3998 cm^3
• Polarizability: 45.8307 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Protomers & Tautomers
• Classification: Rare Derivatives of Natural Compounds