Merresectine B

Catalog Number	ACM219829751
CAS Number	219829-75-1
Structure
Synonyms	Benzoic acid, 4-(β-D-glucopyranosyloxy)-3,5-bis(3-methyl-2-buten-1-yl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
Molecular Weight	559.7
InChI	InChI=1S/C31H45NO8/c1-17(2)6-8-19-12-21(30(37)38-24-14-22-10-11-23(15-24)32(22)5)13-20(9-7-18(3)4)29(19)40-31-28(36)27(35)26(34)25(16-33)39-31/h6-7,12-13,22-28,31,33-36H,8-11,14-16H2,1-5H3/t22,23,24,25-,26-,27+,28-,31+/m1/s1
InChI Key	PTOHHQZBABICAF-AQSREVKWSA-N
Purity	95%+
Complexity	871
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Exact Mass	559.31451739
Heavy Atom Count	40
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	4
Isomeric SMILES	CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC=C(C)C)C(=O)OC3CC4CCC(C3)N4C)C
Monoisotopic Mass	559.31451739
PhysicalState	Powder
Rotatable Bond Count	10
Topological Polar Surface Area	129 Ų

Custom Q&A

What is the chemical formula of Merresectine B?

The chemical formula of Merresectine B is C31H45NO8.

What is the molecular weight of Merresectine B?

The molecular weight of Merresectine B is 559.7.

What is the CAS number of Merresectine B?

The CAS number of Merresectine B is 219829-75-1.

What are some synonyms for Merresectine B?

Some synonyms for Merresectine B are Benzoic acid, 4-(β-D-glucopyranosyloxy)-3,5-bis(3-methyl-2-buten-1-yl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester.

What is the predicted boiling point of Merresectine B?

The predicted boiling point of Merresectine B is 715.1±60.0 °C.

What is the predicted density of Merresectine B?

The predicted density of Merresectine B is 1.26±0.1 g/cm3.

What is the predicted pka value of Merresectine B?

The predicted pka value of Merresectine B is 12.79±0.70.

How many atoms are present in the chemical structure of Merresectine B?

There are a total of 85 atoms present in the chemical structure of Merresectine B.

What functional groups are present in the structure of Merresectine B?

The structure of Merresectine B contains benzoic acid, glucopyranosyl, and methylbutenyl functional groups.

Is Merresectine B a naturally occurring compound or a synthetic compound?

Merresectine B is a naturally occurring compound.

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