20315-46-2
Product Name:
5'alpha(S)-sec-butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione
Formula:
C32H41N5O5
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COMPUTED DESCRIPTORS
| Molecular Weight | 575.7 g/mol |
|---|---|
| XLogP3 | 2.7 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 575.31076943 g/mol |
| Monoisotopic Mass | 575.31076943 g/mol |
| Topological Polar Surface Area | 118 Ų |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Complexity | 1190 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 7 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
5'alpha(S)-sec-Butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione is a natural product found in Claviceps purpurea and Festuca rubra with data available.