(9S,12R,15S,18S,30S,33R,36S,39S)-9,12,33,36-tetrabenzyl-15-methyl-30-(propan-2-yl)-1,7,10,13,16,22,28,31,34,37-decaazapentacyclo[37.3.0.03,7.018,22.024,28]dotetracontane-2,8,11,14,17,23,29,32,35,38-decone

• ChemBase ID: 125878
• Molecular Formular: C64H78N10O10
• Molecular Mass: 1147.36512
• Monoisotopic Mass: 1146.59023875
• SMILES: O=C1N2C(C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3C(C(=O)N4[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1C(C)C)Cc1ccccc1)Cc1ccccc1)CCC4)CCC3)Cc1ccccc1)Cc1ccccc1)C)CCC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N2CCCC2C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C(C(=O)N3[C@H](C(=O)N[C@H]1Cc1ccccc1)CCC3)CCC2)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C64H78N10O10/c1-40(2)54-64(84)74-35-19-31-53(74)63(83)71-32-16-28-50(71)59(79)65-41(3)55(75)66-46(36-42-20-8-4-9-21-42)57(77)69-49(39-45-26-14-7-15-27-45)61(81)73-34-18-30-52(73)62(82)72-33-17-29-51(72)60(80)68-47(37-43-22-10-5-11-23-43)56(76)67-48(58(78)70-54)38-44-24-12-6-13-25-44/h4-15,20-27,40-41,46-54H,16-19,28-39H2,1-3H3,(H,65,79)(H,66,75)(H,67,76)(H,68,80)(H,69,77)(H,70,78)/t41-,46+,47-,48+,49-,50-,51-,52?,53?,54-/m0/s1
• InChIKey: WTINJQXJTHUFRF-XMNAFNJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,12R,15S,18S,30S,33R,36S,39S)-9,12,33,36-tetrabenzyl-15-methyl-30-(propan-2-yl)-1,7,10,13,16,22,28,31,34,37-decaazapentacyclo[37.3.0.0^3,^7.0^1^8,^2^2.0^2^4,^2^8]dotetracontane-2,8,11,14,17,23,29,32,35,38-decone
• IUPAC Traditional name: antamanide
• Synonyms: Antamanide

Database IDs

• CAS Number: 16898-32-1
• PubChem SID: 162220223
• PubChem CID: 9876840; 21456133
• Chemspider ID: 2300791
• Wikipedia Title: Antamanide

CALCULATED PROPERTIES

• Acid pKa: 11.525547
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 3.2382727
• LogD (pH = 7.4): 3.2382443
• Log P: 3.2382731
• Molar Refractivity: 311.202 cm^3
• Polarizability: 121.275536 Å^3
• Polar Surface Area: 255.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false