3-Acetylyunaconitine

Catalog Number	ACM80787515
CAS Number	80787-51-5
Synonyms	Aconitane-3,8,13,14-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3,8-diacetate 14-(4-methoxybenzoate), (1α,3α,6α,14α,16β)-
IUPAC Name	[(1S,2R,3R,4R,5S,6S,8R,10R,13R,14R,16S,17S)-8,14-diacetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Molecular Weight	701.81
Molecular Formula	C37H51NO12
Canonical SMILES	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2C(C([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)OC(=O)C)COC
InChI	InChI=1S/C37H51NO12/c1-9-38-17-34(18-43-4)24(48-19(2)39)14-25(45-6)37-23-15-35(42)26(46-7)16-36(50-20(3)40,28(31(37)38)29(47-8)30(34)37)27(23)32(35)49-33(41)21-10-12-22(44-5)13-11-21/h10-13,23-32,42H,9,14-18H2,1-8H3/t23-,24-,25+,26+,27-,28?,29?,30-,31-,32-,34+,35+,36-,37+/m1/s1
InChI Key	QXHJUYOYZPRGCF-AEGHEJSHSA-N
Boiling Point	723.0±60.0 °C
Purity	98%
Density	1.32±0.1 g/ml
Appearance	Solid
Complexity	1340
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	13
Exact Mass	701.34112606
Heavy Atom Count	50
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	1
Isomeric SMILES	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H](C([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)OC(=O)C)COC
Monoisotopic Mass	701.34112606
PhysicalState	Powder
Rotatable Bond Count	14
Topological Polar Surface Area	149 Ų

Custom Q&A

What is the chemical formula for 3-Acetylyunaconitine?

The chemical formula for 3-Acetylyunaconitine is C37H51NO12.

What is the molecular weight of 3-Acetylyunaconitine?

The molecular weight of 3-Acetylyunaconitine is 701.81.

What is the CAS number for 3-Acetylyunaconitine?

The CAS number for 3-Acetylyunaconitine is 80787-51-5.

What are some synonyms for 3-Acetylyunaconitine?

Some synonyms for 3-Acetylyunaconitine include Aconitane-3,8,13,14-tetrol and 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3,8-diacetate 14-(4-methoxybenzoate).

What is the predicted boiling point of 3-Acetylyunaconitine?

The predicted boiling point of 3-Acetylyunaconitine is 723.2±60.0 °C.

What is the predicted density of 3-Acetylyunaconitine?

The predicted density of 3-Acetylyunaconitine is 1.32±0.1 g/cm3.

What is the predicted pka value of 3-Acetylyunaconitine?

The predicted pka value of 3-Acetylyunaconitine is 12.62±0.70.

How many methoxy groups are present in the chemical structure of 3-Acetylyunaconitine?

There are four methoxy groups present in the chemical structure of 3-Acetylyunaconitine.

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