methyl (2R)-2-{[(1R,4aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]formamido}-5-carbamimidamidopentanoate hydrochloride

• ChemBase ID: 184482
• Molecular Formular: C27H45ClN4O3
• Molecular Mass: 509.1242
• Monoisotopic Mass: 508.318019
• SMILES: [C@@]12(C([C@](C(=O)N[C@@H](C(=O)OC)CCCNC(=N)N)(CCC2)C)CC=C2C1CCC(=C2)C(C)C)C.Cl
• Canonical SMILES: COC(=O)[C@H](NC(=O)[C@]1(C)CCC[C@]2(C1CC=C1C2CCC(=C1)C(C)C)C)CCCNC(=N)N.Cl
• InChI: InChI=1S/C27H44N4O3.ClH/c1-17(2)18-9-11-20-19(16-18)10-12-22-26(20,3)13-7-14-27(22,4)24(33)31-21(23(32)34-5)8-6-15-30-25(28)29;/h10,16-17,20-22H,6-9,11-15H2,1-5H3,(H,31,33)(H4,28,29,30);1H/t20?,21-,22?,26-,27-;/m1./s1
• InChIKey: UNHXHQSEXQZURC-SSYVPITPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(1R,4aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]formamido}-5-carbamimidamidopentanoate hydrochloride
• IUPAC Traditional name: methyl (2R)-2-{[(1R,4aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]formamido}-5-carbamimidamidopentanoate hydrochloride

Database IDs

• PubChem SID: 164240392
• PubChem CID: 52993373

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.2362612
• LogD (pH = 7.4): 1.23962
• Log P: 3.3334053
• Molar Refractivity: 146.7065 cm^3
• Polarizability: 52.761066 Å^3
• Polar Surface Area: 117.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 12.678777
• H Acceptors: 5
• H Donor: 4

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Diastereomers & Conformers
• Classification: Rare Derivatives of Natural Compounds