33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-30-(1-hydroxyethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone

• ChemBase ID: 224115
• Molecular Formular: C62H111N11O13
• Molecular Mass: 1218.61064
• Monoisotopic Mass: 1217.83628267
• SMILES: N1(C(=O)C(N(C(=O)C(N(C(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(N(C(=O)CN(C(=O)C(NC(=O)C1C(C(C/C=C/C)C)O)C(O)C)C)C)CC(C)C)C(C)C)C)CC(C)C)C)C)C)CC(C)C)C)CC(C)C)C)C(C)C)C
• Canonical SMILES: C/C=C/CC(C(C1C(=O)NC(C(O)C)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C
• InChI: InChI=1S/C62H111N11O13/c1-25-26-27-39(14)52(76)51-56(80)66-49(42(17)74)60(84)67(18)32-47(75)68(19)43(28-33(2)3)55(79)65-48(37(10)11)61(85)69(20)44(29-34(4)5)54(78)63-40(15)53(77)64-41(16)57(81)70(21)45(30-35(6)7)58(82)71(22)46(31-36(8)9)59(83)72(23)50(38(12)13)62(86)73(51)24/h25-26,33-46,48-52,74,76H,27-32H2,1-24H3,(H,63,78)(H,64,77)(H,65,79)(H,66,80)/b26-25+
• InChIKey: JTOKYIBTLUQVQV-OCEACIFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-30-(1-hydroxyethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
• IUPAC Traditional name: 33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-30-(1-hydroxyethyl)-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone

Database IDs

• PubChem SID: 164280025
• PubChem CID: 12922536

CALCULATED PROPERTIES

• Acid pKa: 11.679261
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): 2.4852998
• LogD (pH = 7.4): 2.4852798
• Log P: 2.4853
• Molar Refractivity: 328.5802 cm^3
• Polarizability: 128.6208 Å^3
• Polar Surface Area: 299.03 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds