Xls

Filters

Also known as: 127-30-0, A5t652cqax, Nsc35046, (1s,7ar)-7-((((r)-2,3-dihydroxy-2-((s)-1-methoxyethyl)-3-methylbutanoyl)oxy)methyl)-1-(((z)-2-methylbut-2-enoyl)oxy)-2,3,5,7a-tetrahydropyrrolizine 4(1h)-oxide, 2-butenoic acid, 2-methyl-, (1s,7ar)-7-(((2r)-2,3-dihydroxy-2-((1s)-1-methoxyethyl)-3-methyl-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-4-oxido-1h-pyrrolizin-1-yl ester, (2z)-, Unii-a5t652cqax

Molecular Formula

C₂₁H₃₃NO₈

Molecular Weight

427.5 g/mol

InChI Key

AABILZKQMVKFHP-LRBDFNDQSA-N

FDA UNII

A5T652CQAX

lasiocarpine N-oxide is a natural product found in Heliotropium hirsutissimum and Heliotropium ellipticum with data available.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate

2.1.2 InChI

InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-,22?/m0/s1

2.1.3 InChI Key

AABILZKQMVKFHP-LRBDFNDQSA-N

2.1.4 Canonical SMILES

CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]

2.1.5 Isomeric SMILES

C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O)[O-]

2.2 Other Identifiers

2.2.1 UNII

A5T652CQAX

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 127-30-0

2. A5t652cqax

3. Nsc35046

4. (1s,7ar)-7-((((r)-2,3-dihydroxy-2-((s)-1-methoxyethyl)-3-methylbutanoyl)oxy)methyl)-1-(((z)-2-methylbut-2-enoyl)oxy)-2,3,5,7a-tetrahydropyrrolizine 4(1h)-oxide

5. 2-butenoic Acid, 2-methyl-, (1s,7ar)-7-(((2r)-2,3-dihydroxy-2-((1s)-1-methoxyethyl)-3-methyl-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-4-oxido-1h-pyrrolizin-1-yl Ester, (2z)-

6. Unii-a5t652cqax

7. Brn 0060898

8. Lasiocarpine, N-oxide

9. 4-21-00-02054 (beilstein Handbook Reference)

10. Lasiocarpine, 4-oxide

11. Lasiocarpine N-oxide , Hplc Grade

12. Mfcd01716329

13. Nsc-35046

14. [(7s,8r)-7-[(z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3h-pyrrolizin-4-ium-1-yl]methyl (2r)-2,3-dihydroxy-2-[(1s)-1-methoxyethyl]-3-methylbutanoate

15. Q27273665

16. 2-butenoic Acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-yl Ester, N-oxide, (1s-(1.alpha.(z),7(s*(r*)),7a.alpha.))-

2.4 Create Date

2006-02-02

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₃NO₈
Molecular Weight	427.5 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	427.22061701 g/mol
Monoisotopic Mass	427.22061701 g/mol
Topological Polar Surface Area	120 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	745
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Lasiocarpine N-Oxide

Lasiocarpine N-Oxide

ACCESS ALL DATA

Browse all information

CHEMISTRY

Discover Molecule Insights

REF. STANDARDS & IMPURITIES

2 Others

Filters