Carmichaenine A

Catalog Number	ACM2065228591
CAS Number	2065228-59-1
Molecular Weight	541.7
InChI	InChI=1S/C31H43NO7/c1-5-32-15-29(16-36-2)12-11-21(33)31-19-13-18-20(37-3)14-30(22(19)24(18)34,23(27(31)32)25(38-4)26(29)31)39-28(35)17-9-7-6-8-10-17/h6-10,18-27,33-34H,5,11-16H2,1-4H3/t18-,19-,20+,21+,22-,23,24+,25+,26-,27-,29+,30-,31+/m1/s1
InChI Key	BKAIYZAGPZZPPF-WAFIBSPFSA-N
Purity	95%+
Complexity	973
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	12
Exact Mass	541.30395271
Heavy Atom Count	39
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	2
Isomeric SMILES	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H](C([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)OC(=O)C7=CC=CC=C7)OC)O)COC
Monoisotopic Mass	541.30395271
PhysicalState	Powder
Rotatable Bond Count	8
Topological Polar Surface Area	97.7 Ų

Custom Q&A

What is the CAS number for Carmichaenine A?

The CAS number for Carmichaenine A is 2065228-59-1.

What is the molecular formula of Carmichaenine A?

The molecular formula of Carmichaenine A is C31H43NO7.

What is the molecular weight of Carmichaenine A?

The molecular weight of Carmichaenine A is 541.69.

What are some synonyms for Carmichaenine A?

Some synonyms for Carmichaenine A are Aconitane-1,8,14-triol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, 8-benzoate.

What is the predicted boiling point of Carmichaenine A?

The predicted boiling point of Carmichaenine A is 645.0±55.0 °C.

What is the predicted density of Carmichaenine A?

The predicted density of Carmichaenine A is 1.31±0.1 g/cm3.

What is the predicted pka of Carmichaenine A?

The predicted pka of Carmichaenine A is 13.63±0.70.

What is the predicted boiling point range of Carmichaenine A?

The predicted boiling point range of Carmichaenine A is 645.0±55.0 °C.

What functional groups are present in the structure of Carmichaenine A?

The structure of Carmichaenine A contains an aconitane, an ethyl group, two methoxy groups, a methoxymethyl group, and a benzoate group.

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