Caboxine A

Catalog Number	ACM53851131
CAS Number	53851-13-1
Synonyms	7-epi-Caboxine B
IUPAC Name	methyl (1S,4aS,5aS,6S,10aS)-6'-methoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
Molecular Weight	398.45
Molecular Formula	C22H26N2O5
Canonical SMILES	C[C@H]1[C@@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=C(C=C(C=C5)OC)NC4=O
InChI	InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-5-4-13(27-2)8-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,14-,15-,19-,22-/m0/s1
InChI Key	SRKHGHLMEDVZRX-IHGKUHQXSA-N
Purity	98%
Appearance	Solid
Complexity	739
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Exact Mass	398.18417193
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isomeric SMILES	C[C@H]1[C@@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=C(C=C(C=C5)OC)NC4=O
Monoisotopic Mass	398.18417193
PhysicalState	Powder
Rotatable Bond Count	3
Topological Polar Surface Area	77.1 Ų

Custom Q&A

What is the stereochemistry of Caboxine A?

The stereochemistry is (1'S,3S,4'aS,5'aS,10'aS).

What are some synonyms for Caboxine A listed in the reference?

Some synonyms include 3-epi-Isocaboxine A, 3-epi-Vineridine, and 7-epi-Caboxine B.

What is the CAS number of Caboxine A?

The CAS number is 53851-13-1.

What is the molecular formula of Caboxine A?

The molecular formula is C22H26N2O5.

What is the molecular weight of Caboxine A?

The molecular weight is 398.45.

What is the chemical structure of Caboxine A?

The chemical structure is spiro[3H-indole-3,6'(4'aH)-[1H]pyrano[3,4-f]indolizine]-4'-carboxylic acid, 1,2,5',5'a,7',8',10',10'a-octahydro-6-methoxy-1'-methyl-2-oxo-, methyl ester, (1'S,3S,4'aS,5'aS,10'aS)-.

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