CAS No.38-26-6,BOSWELLIC ACID, KETO- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	38-26-6
Name:	BOSWELLIC ACID, KETO-

Formula:	C₅₄H₈₅NaO₂₇S
Molecular Weight:	1221.31
Synonyms:	HolothurinA (8CI);sodium 12,17-dihydroxy-18-oxo-18,20:22,25-diepoxylanost-9(11)-en-3-yl 3-O-methylhexopyranosyl-(1->3)hexopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->2)-4-O-sulfonatopentopyranoside;HolothurinA;
Melting Point:	239-240 °C
PSA:	415.94000
LogP:	-1.52570

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Specification

The Lanost-9(11)-en-18-oicacid, 22,25-epoxy-12,17,20-trihydroxy-3-[(O-3-O-methyl-ß-D-glucopyranosyl-(1-3)-O-ß-D-glucopyranosyl-(1-4)-O-6-deoxy-b-D-glucopyranosyl-(1-2)-4-O-sulfo-ß-D-xylopyranosyl)oxy]-, γ-lactone, monosodium salt, (3ß,12α,22S)-, with the CAS registry number 38-26-6, is also known as Holothurin A. This chemical's molecular formula is C₅₄H₈₅NaO₂₇S and molecular weight is 1221.29. What's more, its systematic name is sodium 12,17-dihydroxy-18-oxo-18,20:22,25-diepoxylanost-9(11)-en-3-yl 3-O-methylhexopyranosyl-(1->3)hexopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->2)-4-O-sulfonatopentopyranoside. Its classification code is Natural Product.

Physical properties of Lanost-9(11)-en-18-oicacid, 22,25-epoxy-12,17,20-trihydroxy-3-[(O-3-O-methyl-ß-D-glucopyranosyl-(1-3)-O-ß-D-glucopyranosyl-(1-4)-O-6-deoxy-b-D-glucopyranosyl-(1-2)-4-O-sulfo-ß-D-xylopyranosyl)oxy]-, γ-lactone, monosodium salt, (3ß,12α,22S)- are: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.44; (4)ACD/LogD (pH 7.4): -0.44; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 27; (10)#H bond donors: 12; (11)#Freely Rotating Bonds: 25; (12)Polar Surface Area: 292.11 Å².

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: [Na+].[O-]S(=O)(=O)OC%10COC(OC6C(C)(C)C4C(/C3=C/C(O)C52C(=O)OC(C)(C1OC(C)(C)CC1)C5(O)CCC2(C)C3CC4)(C)CC6)C(OC9OC(C)C(OC8OC(CO)C(O)C(OC7OC(CO)C(O)C(OC)C7O)C8O)C(O)C9O)C%10O
(2)InChI: InChI=1/C54H86O27S.Na/c1-22-39(76-45-38(64)41(33(59)26(20-56)74-45)77-44-37(63)40(70-9)32(58)25(19-55)73-44)35(61)36(62)43(72-22)78-42-34(60)27(81-82(67,68)69)21-71-46(42)75-30-13-15-50(6)24-18-29(57)54-47(65)80-52(8,31-12-14-48(2,3)79-31)53(54,66)17-16-51(54,7)23(24)10-11-28(50)49(30,4)5;/h18,22-23,25-46,55-64,66H,10-17,19-21H2,1-9H3,(H,67,68,69);/q;+1/p-1
(3)InChIKey: KXDQPKMJSMCBEY-REWHXWOFAA

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	9mg/kg (9mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Biochemical Pharmacology. Vol. 16, Pg. 1617, 1967. Link to PubMed