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79404-91-4

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Basic Information
CAS No.: 79404-91-4
Name: Cilofungin
Molecular Structure:
Molecular Structure of 79404-91-4 (Cilofungin)
Formula: C49H71N7O17
Molecular Weight: 1030.13
Synonyms: Echinocandin B, 1-((4R,5R)-4,5-dihydroxy-N2-(4-(octyloxy)benzoyl)-L-ornithine)-;(4R,5R)-4,5-Dihydroxy-N(sup 2)-(p-(octyloxy)benzoyl)-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline cyclic (6->1)-peptide;L-649,991;1-[(4R,5R)-4,5-Dihydroxy-N2-[4-(octyloxy)benzoyl]-L-ornithine]echinocandin B;Cilofungin [USAN:INN];Antibiotic LY 121019;1-((4R,5R)-4,5-Dihydroxy-N(sup 2)-(p-(octyloxy)benzoyl)-L-ornithine)echinocandin B;LY 121019;Echinocandin B, 1-((4R,5R)-4,5-dihydroxy-N(sup 2)-(4-(octyloxy)benzoyl)-L-ornithine)-;Cilofunginum [INN-Latin];LY-121019;Cilofungina [INN-Spanish];
Density: 1.46 g/cm3
Boiling Point: 1397 °C at 760 mmHg
Flash Point: 798.7 °C
PSA: 391.38000
LogP: -1.72050
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Specification

The Cilofungin, with the CAS registry number 79404-91-4, is also known as Antibiotic LY 121019. This chemical's molecular formula is C49H71N7O17 and molecular weight is 1030.13. What's more, its systematic name is N-[(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis(1-hydroxyethyl)-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H- dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl]-4-(octyloxy)benzamide. Its classification codes are: (1)Anti-Infective Agents; (2)Antifungal; (3)Antifungal agents; (4)Drug/Therapeutic Agent. Cilofungin is the first clinically applied member of the Echinocandin family of antifungal drug. It was derived from a fungus in the genus Aspergillus.

Physical properties of Cilofungin are: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 24; (7)#H bond donors: 14; (8)#Freely Rotating Bonds: 24; (9)Polar Surface Area: 377.42 Å2; (10)Index of Refraction: 1.654; (11)Molar Refractivity: 258.72 cm3; (12)Molar Volume: 705.3 cm3; (13)Polarizability: 102.56×10-24 cm3; (14)Surface Tension: 84.8 dyne/cm; (15)Density: 1.46 g/cm3; (16)Flash Point: 798.7 °C; (17)Enthalpy of Vaporization: 222.28 kJ/mol; (18)Boiling Point: 1397 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: Oc1ccc(cc1)[C@H](O)[C@@H](O)[C@@H]5NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c3ccc(OCCCCCCCC)cc3)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@@H](NC5=O)C(C)O)C(C)O
(2)InChI: InChI=1/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/t24-,25?,26?,30+,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,45+/m0/s1
(3)InChIKey: ZKZKCEAHVFVZDJ-FRLQKDTKBY

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
monkey LD intravenous > 110mg/kg (110mg/kg)   Drugs of the Future. Vol. 14, Pg. 939, 1989.
mouse LD50 intravenous 292mg/kg (292mg/kg)   Drugs of the Future. Vol. 14, Pg. 939, 1989.
rat LD50 intravenous 125mg/kg (125mg/kg)   Drugs of the Future. Vol. 14, Pg. 939, 1989.