Acetylintermedine

Synopsis, Chemistry

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Also known as: 7-acetylintermedine, 74243-01-9, [(7r,8r)-7-acetyloxy-5,6,7,8-tetrahydro-3h-pyrrolizin-1-yl]methyl (2s)-2-hydroxy-2-[(1r)-1-hydroxyethyl]-3-methylbutanoate, Chebi:80702, Dtxsid201019870, 7-o-acetylintermedine , hplc grade

Molecular Formula

C₁₇H₂₇NO₆

Molecular Weight

341.4 g/mol

InChI Key

RKDOFSJTBIDAHX-CYHLAULCSA-N

acetylintermedine is a natural product found in Echium pininana, Oreocarya flava, and other organisms with data available.

1 2D Structure

Acetylintermedine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

2.1.2 InChI

InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1

2.1.3 InChI Key

RKDOFSJTBIDAHX-CYHLAULCSA-N

2.1.4 Canonical SMILES

CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O

2.1.5 Isomeric SMILES

C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 7-acetylintermedine

2. 74243-01-9

3. [(7r,8r)-7-acetyloxy-5,6,7,8-tetrahydro-3h-pyrrolizin-1-yl]methyl (2s)-2-hydroxy-2-[(1r)-1-hydroxyethyl]-3-methylbutanoate

4. Chebi:80702

5. Dtxsid201019870

6. 7-o-acetylintermedine , Hplc Grade

7. Mfcd31631254

8. Butanoic Acid, 2,3-dihydroxy-2-(1-methylethyl)-, (1-(acetyloxy)-2,3,5,7a-tetrahydro-1h-pyrrolizin-7-yl)methyl Ester, (1r-(1alpha,7(2s*,3r*),7abeta))-

9. Hy-127011

10. Cs-0091352

11. Q27149735

12. ((1r,7ar)-1-acetoxy-2,3,5,7a-tetrahydro-1h-pyrrolizin-7-yl)methyl (2s,3r)-2,3-dihydroxy-2-isopropylbutanoate

13. Butanoic Acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1r,7ar)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1h-pyrrolizin-7-yl)methyl Ester, (2s,3r)-

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₇NO₆
Molecular Weight	341.4 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	341.18383758 g/mol
Monoisotopic Mass	341.18383758 g/mol
Topological Polar Surface Area	96.3 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	531
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1