Aglain C

Catalog Number	ACM177468858
CAS Number	177468-85-8
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-JQCYSCQSSA-N
Purity	95%+
Complexity	1080
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	7
Exact Mass	630.2941163
Heavy Atom Count	46
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	3
Isomeric SMILES	CC[C@H](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 product name of this compound?

The product name of this compound is Aglain C.

What are some synonyms for Aglain C?

Some synonyms for Aglain C are Aglaine C and Butanamide.

What is the CAS number for Aglain C?

The CAS number for Aglain C is 177468-85-8.

What is the molecular formula of Aglain C?

The molecular formula of Aglain C is C36H42N2O8.

What is the molecular weight of Aglain C?

The molecular weight of Aglain C is 630.73 g/mol.

What is the predicted boiling point of Aglain C?

The predicted boiling point of Aglain C is 839.9±65.0 °C.

What is the predicted density of Aglain C?

The predicted density of Aglain C is 1.33±0.1 g/cm3.

What is the predicted pKa of Aglain C?

The predicted pKa of Aglain C is 12.10±0.70.

What is the chemical structure of Aglain C?

The chemical structure of Aglain C is (2S)-Butanamide, 2-methyl-N-[(2S)-1-[[(2S,3S,4R,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]-.

What are some physical and chemical properties of Aglain C?

Some physical and chemical properties of Aglain C include a predicted boiling point of 839.9±65.0 °C, a predicted density of 1.33±0.1 g/cm3, and a predicted pKa of 12.10±0.70.

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