Brevetoxin(9ci)

CAS

98225-48-0

Catalog Number

ACM98225480

Category

Other Products

MSDS COA Spec Sheet

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What is the molecular formula of Brevetoxin(9ci)?

The molecular formula of Brevetoxin(9ci) is C49H70O12.

What is the molecular weight of Brevetoxin(9ci)?

The molecular weight of Brevetoxin(9ci) is 851.1 g/mol.

When was Brevetoxin(9ci) created?

Brevetoxin(9ci) was created on February 16, 2015.

When was Brevetoxin(9ci) last modified?

Brevetoxin(9ci) was last modified on December 30, 2023.

What is the IUPAC name of Brevetoxin(9ci)?

The IUPAC name of Brevetoxin(9ci) is 2-[[(1S,3R,4S,6S,8R,10R,12S,16R,18S,20R,22S,24Z,27R,29S,33R,35S,37R,39S,42S,44R,46S,48R,49Z)-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.0 3,22 .0 6,20 .0 8,18 .0 12,16 .0 29,48 .0 33,46 .0 35,44 .0 37,42 ]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enal.

What is the InChI of Brevetoxin(9ci)?

The InChI of Brevetoxin(9ci) is: InChI=1S/C49H70O12/c1-27-19-37-41(23-46(51)58-37)57-45-22-40-42(61-48(45,4)24-27)20-29(3)47-36(55-40)11-7-6-10-31-32(59-47)12-8-14-35-33(53-31)13-9-15-44-49(5,60-35)25-43-39(56-44)21-38-34(54-43)17-16-30(52-38)18-28(2)26-50/h6-8,14,26-27,29-45,47H,2,9-13,15-25H2,1,3-5H3/b7-6-,14-8-/t27-,29+,30+,31-,32+,33+,34+,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,45+,47-,48-,49+/m1/s1.

What is the InChIKey of Brevetoxin(9ci)?

The InChIKey of Brevetoxin(9ci) is FSYYQLUMHHYULB-MRBRYENBSA-N.

What is the canonical SMILES of Brevetoxin(9ci)?

The canonical SMILES of Brevetoxin(9ci) is CC1CC2C(CC(=O)O2)OC3CC4C(CC(C5C(O4)CC=CCC6C(O5)CC=CC7C(O6)CCCC8C(O7)(CC9C(O8)CC2C(O9)CCC(O2)CC(=C)C=O)C)C)OC3(C1)C.

What is the XLogP3-AA value of Brevetoxin(9ci)?

The XLogP3-AA value of Brevetoxin(9ci) is 6.2.

How many hydrogen bond acceptor counts does Brevetoxin(9ci) have?

Brevetoxin(9ci) has 12 hydrogen bond acceptor counts.

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