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76343-93-6

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Basic Information
CAS No.: 76343-93-6
Name: Latrunculin A
Article Data: 6
Molecular Structure:
Molecular Structure of 76343-93-6 (Latrunculin A)
Formula: C22H31NO5S
Molecular Weight: 421.558
Synonyms: 2-Thiazolidinone,4-(17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl)-,[1R-[1R*,4Z,8E,10Z,12S*,15R*,17R*(R*)]]-;Latrunculin;NSC 613011;
Density: 1.157 g/cm3
Solubility: DMSO: soluble
Appearance: yellow waxy solid
PSA: 110.16000
LogP: 4.18840
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Specification

The Latrunculin A, with the CAS registry number 76343-93-6, is also known as (4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-Hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one. This chemical's molecular formula is C22H31NO5S and molecular weight is 421.55. What's more, its IUPAC name is called (4R)-4-[(1R,4S,5Z,7E,11Z,15R,17R)-17-Hydroxy-4,11-dimethyl-13-oxo-14,18-dioxabicyclo[13.3.1]nonadeca-5,7,11-trien-17-yl]-1,3-thiazolidin-2-one.

Physical properties about Latrunculin A are: (1)ACD/LogP: 4.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.14; (4)ACD/LogD (pH 7.4): 4.14; (5)ACD/BCF (pH 5.5): 831.77; (6)ACD/BCF (pH 7.4): 831.69; (7)ACD/KOC (pH 5.5): 4282.92; (8)ACD/KOC (pH 7.4): 4282.51; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 90.37 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 113.03 cm3; (15)Molar Volume: 364.3 cm3; (16)Surface Tension: 40.4 dyne/cm; (17)Density: 1.157 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C/3O[C@@H]2C[C@H](O[C@@](O)([C@H]1NC(=O)SC1)C2)CC[C@@H](/C=C\C=C\CCC(=C\3)\C)C
(2) InChI: InChI=1/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1
(3) InChIKey: DDVBPZROPPMBLW-IZGXTMSKBQ