1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+,17?/m1/s1

2.1.3 InChI Key

QSTHEUSPIBEICI-MCAMCBDESA-N

2.1.4 Canonical SMILES

CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O

2.1.5 Isomeric SMILES

C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Heliotrine, 4-oxide

2. Nsc30621

3. 6209-65-0

4. Chembl2289736

5. Chebi:184053

6. Nsc-30621

7. Hy-133590

8. Cs-0128290

9. [(7s,8s)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3h-pyrrolizin-4-ium-1-yl]methyl2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₇NO₆
Molecular Weight	329.39 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	329.18383758 g/mol
Monoisotopic Mass	329.18383758 g/mol
Topological Polar Surface Area	94.1 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	493
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Heliotrine N-Oxide