Scutebarbatine Z

Catalog Number	ACM1312716281-1
CAS Number	1312716-28-1
IUPAC Name	[(1R,2R,3S,4R,4aR,8aR)-2-Hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] pyridine-3-carboxylate
Molecular Weight	439.54
Molecular Formula	C26H33NO5
Canonical SMILES	CC1C(C(C2(C(C1(C)CCC3=CC(=O)OC3)CCC=C2C)C)OC(=O)C4=CN=CC=C4)O
InChI	InChI=1S/C26H33NO5/c1-16-7-5-9-20-25(3,11-10-18-13-21(28)31-15-18)17(2)22(29)23(26(16,20)4)32-24(30)19-8-6-12-27-14-19/h6-8,12-14,17,20,22-23,29H,5,9-11,15H2,1-4H3/t17-,20-,22-,23+,25+,26+/m1/s1
InChI Key	CWCLIHAOVIAUGY-BAMVNRKBSA-N
Purity	98%+ (HPLC)
Storage	Store in dry, low temperature, sealed, 2-8 °C.
Complexity	819
Exact Mass	439.23587315
Heavy Atom Count	32
Isomeric SMILES	C[C@@H]1[C@H]([C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC=C2C)C)OC(=O)C4=CN=CC=C4)O
Monoisotopic Mass	439.23587315
Topological Polar Surface Area	85.7Ų

Custom Q&A

What is the predicted pka value of Scutebarbatine Z?

The predicted pka value of Scutebarbatine Z is 13.98±0.70.

What are the synonyms for Scutebarbatine Z?

One synonym for Scutebarbatine Z is 3-Pyridinecarboxylic acid (1R,2R,3S,4R,4aR,8aR)-4-[2-(2,5-dihydro-5-oxo-3-furanyl)ethyl]-1,2,3,4,4a,5,6,8a-octahydro-2-hydroxy-3,4,8,8a-tetramethyl-1-naphthalenyl ester.

What is the CAS number of Scutebarbatine Z?

The CAS number of Scutebarbatine Z is 1312716-28-1.

What is the molecular formula of Scutebarbatine Z?

The molecular formula of Scutebarbatine Z is C26H33NO5.

What is the molecular weight of Scutebarbatine Z?

The molecular weight of Scutebarbatine Z is 439.54.

What is the predicted boiling point of Scutebarbatine Z?

The predicted boiling point of Scutebarbatine Z is 590.6±50.0 °C.

What is the predicted density of Scutebarbatine Z?

The predicted density of Scutebarbatine Z is 1.21±0.1 g/cm3.

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