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Kahalalide F (9CI)

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Name

Kahalalide F (9CI)

EINECS
CAS No. 149204-42-2 Density 1.2 g/cm3
Solubility Melting Point
Formula C75H124N14O16 Boiling Point 1630.205 °C at 760 mmHg
Molecular Weight 1477.89 Flash Point 939.714 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 149204-42-2 (Kahalalide F (9CI)) Hazard Symbols
Synonyms

N-(5-Methylhexanoyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-N-[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-D-alloisoleucinamide;

 

Kahalalide F (9CI) Specification

The Kahalalide F (9CI), with the CAS registry number of 149204-42-2, is also known as N-(5-Methylhexanoyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-N-[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-D-alloisoleucinamide. This chemical's molecular formula is C75H124N14O16 and molecular weight is 1477.89. What's more, its IUPAC name is (2R)-N-[(2S)-5-Amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide. This chemical's classification code is Natural Products, Marine.

Physical properties about the Kahalalide F (9CI) are: (1)ACD/LogP: 7.02; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 44; (6)ACD/BCF (pH 7.4): 157; (7)ACD/KOC (pH 5.5): 69; (8)ACD/KOC (pH 7.4): 247; (9)#H bond acceptors: 30; (10)#H bond donors: 15; (11)#Freely Rotating Bonds: 35; (12)Polar Surface Area: 442.06 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 397.601 cm3; (15)Molar Volume: 1221.663 cm3; (16)Surface Tension: 56.779 dyne/cm; (17)Density: 1.21 g/cm3; (18)Flash Point: 939.714 °C; (19)Enthalpy of Vaporization: 268.17 kJ/mol; (20)Boiling Point: 1630.205 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(=C/C)\C(=O)N[C@H](C(=O)O[C@@H]2C)C(C)C)Cc3ccccc3)C( C)C)[C@@H](C)CC)[C@@H](C)CC)CCCN)C(C)C)C(C)C)[C@H](O)C)C(C)C)CCCC(C)C
(2) InChI: InChI=1/C75H124N14O16/c1-20-44(16)59(71(100)88-62-47(19)105-75(104)58(43(14)15)84-63(92)49(22-3)77-65(94)51(37-48-30-24-23-25-31-48)79-67(96)55(40(8)9)81-70(99)60(45(17)21-2)86-73(62)102)85-64(93)50(32-27-35-76)78-66(95)52-33-28-36-89(52)74(103)57(42(12)13)83-69(98)56(41(10)11)82-72(101)61(46(18)90)87-68(97)54(39(6)7)80-53(91)34-26-29-38(4)5/h22-25,30-31,38-47,50-52,54-62,90H,20-21,26-29,32-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(H,88,100)/b49-22-/t44-,45-,46+,47+,50-,51-,52+,54+,55+,56-,57+,58-,59+,60+,61-,62+/m0/s1
(3) InChIKey: RCGXNDQKCXNWLO-YUHQQKLOBF

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