Aglain B

Catalog Number	ACM177262327
CAS Number	177262-32-7
Molecular Weight	630.7
InChI	InChI=1S/C36H42N2O8/c1-6-21(2)32(39)37-28-13-10-18-38(28)33(40)31-29(22-11-8-7-9-12-22)36(23-14-16-24(43-3)17-15-23)34(41)35(31,42)30-26(45-5)19-25(44-4)20-27(30)46-36/h7-9,11-12,14-17,19-21,28-29,31,34,41-42H,6,10,13,18H2,1-5H3,(H,37,39)/t21?,28-,29-,31+,34-,35-,36-/m0/s1
InChI Key	KPCVKSYNYMIDEN-CQDAKBOLSA-N
Purity	95%+
Complexity	1080
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	6
Exact Mass	630.2941163
Heavy Atom Count	46
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	3
Isomeric SMILES	CCC(C)C(=O)N[C@@H]1CCCN1C(=O)[C@H]2[C@@H]([C@]3([C@H]([C@@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6
Monoisotopic Mass	630.2941163
PhysicalState	Powder
Rotatable Bond Count	9
Topological Polar Surface Area	127 Ų

Custom Q&A

What is the chemical formula for Aglain B?

The chemical formula for Aglain B is C36H42N2O8.

What is the molar mass of Aglain B?

The molar mass of Aglain B is 630.73 g/mol.

What is the CAS number for Aglain B?

The CAS number for Aglain B is 177262-32-7.

What are some synonyms for Aglain B?

Some synonyms for Aglain B are Aglaine B and Butanamide.

What is the predicted boiling point of Aglain B?

The predicted boiling point of Aglain B is 839.9°C.

What is the predicted density of Aglain B?

The predicted density of Aglain B is 1.33 g/cm3.

What is the predicted pKa value of Aglain B?

The predicted pKa value of Aglain B is 12.10.

What is the molecular structure of Aglain B?

The molecular structure of Aglain B is described as 2-methyl-N-[(2S)-1-[[(2S,3R,4S,5S,10R)-2,3,4,5-tetrahydro-5,10-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-3-phenyl-2,5-methano-1-benzoxepin-4-yl]carbonyl]-2-pyrrolidinyl]-, (2S)-.

What are the physical properties of Aglain B?

The physical properties of Aglain B include a predicted boiling point of 839.9°C, a predicted density of 1.33 g/cm3, and a predicted pKa value of 12.10.

How can Aglain B be classified based on its chemical properties?

Aglain B can be classified as a compound with a high molecular weight (630.73 g/mol) and a complex molecular structure containing carbon, hydrogen, nitrogen, and oxygen atoms.

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