(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tris(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: 224206
• Molecular Formular: C63H113N11O12
• Molecular Mass: 1216.63782
• Monoisotopic Mass: 1215.85701811
• SMILES: N1(C(=O)[C@@H](N(C(=O)[C@@H](N(C(=O)[C@@H](N(C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H](NC(=O)[C@@H]1C([C@@H](C/C=C/C)C)O)C(C)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/C[C@H](C([C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C
• InChI: InChI=1S/C63H113N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-53,76H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+,53?/m1/s1
• InChIKey: ZNVBEWJRWHNZMK-HFEZRJFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tris(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: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-3,21,30-triisopropyl-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: 164280116
• PubChem CID: 51052191

CALCULATED PROPERTIES

• Acid pKa: 11.810532
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): 4.00313
• LogD (pH = 7.4): 4.003115
• Log P: 4.00313
• Molar Refractivity: 331.6133 cm^3
• Polarizability: 129.80658 Å^3
• Polar Surface Area: 278.8 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds